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All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: MP4=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4=FULL/6-31G*
 hartrees
Energy at 0K-492.038277
Energy at 298.15K-492.041828
HF Energy-491.565073
Nuclear repulsion energy94.121800
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 MP4=FULL/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3710 3567 0.00      
2 A' 3573 3436 0.00      
3 A' 3118 2998 0.00      
4 A' 1673 1609 0.00      
5 A' 1494 1437 0.00      
6 A' 1337 1286 0.00      
7 A' 1162 1118 0.00      
8 A' 899 864 0.00      
9 A' 440 423 0.00      
10 A" 961 924 0.00      
11 A" 622 598 0.00      
12 A" 235 226 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9611.7 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 9242.6 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 MP4=FULL/6-31G*
ABC
2.06943 0.20004 0.18241

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.640 0.000
S2 -0.783 -0.808 0.000
N3 1.339 0.820 0.000
H4 -0.550 1.589 0.000
H5 1.950 0.011 0.000
H6 1.754 1.744 0.000

Atom - Atom Distances (Å)
  C1 S2 N3 H4 H5 H6
C11.64641.35071.09682.04952.0722
S21.64642.67432.40832.85313.5982
N31.35072.67432.03961.01471.0125
H41.09682.40832.03962.95722.3098
H52.04952.85311.01472.95721.7440
H62.07223.59821.01252.30981.7440

picture of thioformamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.417 C1 N3 H6 121.879
S2 C1 N3 126.045 S2 C1 H4 121.485
H5 N3 H6 118.704
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability