Publication: CCCBDB__m16b18__trimeam Print

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Publication

Unique name bwang
Title CCCBDB__m16b18__trimeam
Visits 0
Create date 2017-08-31 20:53
Category Computational chemistry
State Preliminary
Visibility Public
Abstract description
Abstract Image
Url address https://www.chemsem.com/pub/bwang-20170831205321/

User

Username bwang
Full name Bing Wang
Url address http://chemsem.com/usr/bwang
Degree Doctor
Organization Chemical Semantics
Email bwang2453@gmail.com
Phone 3522222246
Mobile phone 3522222246

Most Recent Publications

Title Visits Create date
bwang-VirtualBox__Programs-chemPub__GMS-H2CO-9 0 2017-10-11 15:30
CCCBDB__m16b18__urea 0 2017-08-31 20:53
CCCBDB__m16b18__trimeam 0 2017-08-31 20:53
CCCBDB__m16b18__thiirane 0 2017-08-31 20:53
CCCBDB__m16b18__thietane 0 2017-08-31 20:53
CCCBDB__m16b18__sso 0 2017-08-31 20:53
CCCBDB__m16b18__socl2 0 2017-08-31 20:53
CCCBDB__m16b18__so2f2 0 2017-08-31 20:53
CCCBDB__m16b18__so2 0 2017-08-31 20:52
CCCBDB__m16b18__so 0 2017-08-31 20:52
CCCBDB__m16b18__sis 0 2017-08-31 20:52
CCCBDB__m16b18__sio 0 2017-08-31 20:52
CCCBDB__m16b18__sihcl3 0 2017-08-31 20:52
CCCBDB__m16b18__sih3f 0 2017-08-31 20:52
CCCBDB__m16b18__sih3cl 0 2017-08-31 20:52
Total records: 41125
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System formula C 3 H 9 N
Molecule atom masses
Symbol Atomic mass Atoms Mass percent
C 36.03 g/mol 3 61%
H 9.072 g/mol 9 15%
N 14.01 g/mol 1 24%
Total 59.112 g/mol 13 100%
Molecular system charge 0
Molecular system temperature 0
Molecular system multiplicity 1
Vibrational analysis
Vibrational count 33
Frequency [cm -1]
248.2955
263.4875
263.4878
347.5831
413.2527
413.2566
844.2249
1061.064
1064.429
1064.429
1114.045
1114.046
1201.091
1308.562
1308.563
1429.889
1429.889
1470.984
1472.579
1472.579
1479.203
1492.082
1503.532
1503.532
2907.705
2907.705
2920.367
3059.489
3059.489
3062.118
3103.698
3107.269
3107.269
Intensity
0
0.5509
0.5505
8.3855
0.006
0.006
22.6318
0
19.2998
19.3029
8.7819
8.7836
22.0894
14.422
14.4246
0.394
0.3938
0.0781
8.1061
8.1069
0
26.9093
10.7987
10.7968
53.3329
53.3235
198.7102
31.4502
31.4656
35.7299
0
38.855
38.8511
Electronic spectrum
Transition count 0
Transition energy [nm]
---
Oscillator strength
 
 
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Molecular System Energies

Energy Type Value Units
NuclearRepulsionEnergy  3780.894 ElectronVolt
TotalPotentialEnergy -4747.728 ElectronVolt

Molecular System Properties

Name Value Units
Dipole Moment Average 0.5419Debye
Dipole Moment X 0Debye
Dipole Moment Y 0Debye
Dipole Moment Z-0.5419Debye

Molecules

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    Gaussian

Data Files

Filename Extension Type Size Create date
bwang .zip .csv files ? 2017-08-31 20:53 Download
bwang .jsonld Regenerate text/json ? 2017-08-31 20:53 Download
bwang .ttl text/turtle ? 2017-08-31 20:53 Download
bwang .json application/json ? 2017-08-31 20:53 Download
bwang_0 .molden .molden file ? 2017-08-31 20:53 Download
Originally Uploaded File:
CSX --- --- 19.7 KB 2017-08-31 20:53 Download
Abstract Image File:
CSX .svg image/svg+xml 2.9 KB 2017-08-31 20:53 Download

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