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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: B2PLYP=FULL/aug-cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULL/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-437.371576
Energy at 298.15K 
HF Energy-437.221897
Nuclear repulsion energy44.876574
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 B2PLYP=FULL/aug-cc-pV(T+d)Z
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 3099 3099 30.20      
2 A1 1502 1502 3.16      
3 A1 1085 1085 10.88      
4 B1 1034 1034 40.87      
5 B2 3172 3172 3.52      
6 B2 1005 1005 2.33      

Unscaled Zero Point Vibrational Energy (zpe) 5448.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5448.0 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 B2PLYP=FULL/aug-cc-pV(T+d)Z
ABC
9.89238 0.59284 0.55932

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/aug-cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.584
C2 0.000 0.000 -1.024
H3 0.000 0.919 -1.599
H4 0.000 -0.919 -1.599

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.60832.36922.3692
C21.60831.08451.0845
H32.36921.08451.8390
H42.36921.08451.8390

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 122.026 S1 C2 H4 122.026
H3 C2 H4 115.948
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability