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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: CID/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CID/6-31G
 hartrees
Energy at 0K-436.613429
Energy at 298.15K-436.614820
HF Energy-436.456890
Nuclear repulsion energy43.617499
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 CID/6-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3172 2967 10.43      
2 A1 1576 1474 1.83      
3 A1 1058 989 0.80      
4 B1 1046 978 79.18      
5 B2 3271 3059 10.43      
6 B2 1074 1004 5.80      

Unscaled Zero Point Vibrational Energy (zpe) 5598.3 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 5235.6 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 CID/6-31G
ABC
9.74582 0.55593 0.52593

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.603
C2 0.000 0.000 -1.063
H3 0.000 0.926 -1.634
H4 0.000 -0.926 -1.634

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.66542.42112.4211
C21.66541.08841.0884
H32.42111.08841.8527
H42.42111.08841.8527

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 121.667 S1 C2 H4 121.667
H3 C2 H4 116.666
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability