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All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: CISD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at CISD/3-21G
 hartrees
Energy at 0K-528.260751
Energy at 298.15K 
HF Energy-527.928667
Nuclear repulsion energy152.863652
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 CISD/3-21G
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 3707 3489 45.15      
2 A 3584 3374 93.59      
3 A 3241 3050 0.85      
4 A 3153 2968 10.86      
5 A 3100 2918 10.41      
6 A 1760 1656 142.96      
7 A 1598 1504 11.68      
8 A 1589 1496 9.40      
9 A 1500 1412 12.25      
10 A 1452 1367 330.69      
11 A 1386 1305 47.55      
12 A 1116 1051 2.81      
13 A 1095 1031 19.24      
14 A 997 938 42.46      
15 A 738 695 196.61      
16 A 699 658 20.16      
17 A 587 553 92.73      
18 A 524 494 32.14      
19 A 441 415 2.07      
20 A 381 359 3.00      
21 A 49 46 0.11      

Unscaled Zero Point Vibrational Energy (zpe) 16348.6 cm-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 15389.0 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 CISD/3-21G An error occurred on the server when processing the URL. Please contact the system administrator.

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