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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: MP2/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/aug-cc-pVDZ
 hartrees
Energy at 0K-436.813735
Energy at 298.15K-436.815119
HF Energy-436.533171
Nuclear repulsion energy44.277449
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 MP2/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 A1 3111 2983 27.95      
2 A1 1494 1433 2.74      
3 A1 1090 1045 2.20      
4 B1 1019 977 44.09      
5 B2 3213 3081 3.99      
6 B2 1014 972 2.33      

Unscaled Zero Point Vibrational Energy (zpe) 5469.4 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 5245.1 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 MP2/aug-cc-pVDZ
ABC
9.55497 0.57755 0.54463

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.592
C2 0.000 0.000 -1.039
H3 0.000 0.936 -1.615
H4 0.000 -0.936 -1.615

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.63092.39692.3969
C21.63091.09861.0986
H32.39691.09861.8711
H42.39691.09861.8711

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 121.614 S1 C2 H4 121.614
H3 C2 H4 116.771
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability