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All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: B3LYP/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B3LYP/aug-cc-pVDZ
 hartrees
Energy at 0K-476.812724
Energy at 298.15K-476.816411
HF Energy-476.812724
Nuclear repulsion energy92.609234
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B3LYP/aug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3240 3144 6.61      
2 A' 3180 3086 1.46      
3 A' 3147 3054 1.91      
4 A' 2657 2578 1.91      
5 A' 1651 1602 57.01      
6 A' 1416 1374 9.53      
7 A' 1299 1261 1.51      
8 A' 1074 1043 21.92      
9 A' 887 860 3.88      
10 A' 689 669 21.04      
11 A' 378 367 3.59      
12 A" 980 951 19.31      
13 A" 904 877 44.56      
14 A" 604 586 16.50      
15 A" 275 267 10.81      

Unscaled Zero Point Vibrational Energy (zpe) 11190.1 cm-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 10858.9 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B3LYP/aug-cc-pVDZ An error occurred on the server when processing the URL. Please contact the system administrator.

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