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All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: mPW1PW91/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 mPW1PW91/cc-pVDZ
 hartrees
Energy at 0K-492.852992
Energy at 298.15K-492.856677
HF Energy-492.852992
Nuclear repulsion energy94.522284
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 mPW1PW91/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' 3733 3577 53.08      
2 A' 3582 3433 53.50      
3 A' 3119 2988 27.53      
4 A' 1625 1557 238.06      
5 A' 1474 1412 142.25      
6 A' 1334 1279 71.20      
7 A' 1139 1091 17.61      
8 A' 901 864 13.15      
9 A' 434 416 2.48      
10 A" 967 927 23.98      
11 A" 643 616 5.45      
12 A" 324 310 180.86      

Unscaled Zero Point Vibrational Energy (zpe) 9637.0 cm-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 9235.2 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 mPW1PW91/cc-pVDZ An error occurred on the server when processing the URL. Please contact the system administrator.

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