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All results from a given calculation for CH2CS (Thioketene)

using model chemistry: MP3/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 MP3/cc-pV(T+d)Z
 hartrees
Energy at 0K-474.924305
Energy at 298.15K 
HF Energy-474.421262
Nuclear repulsion energy79.032842
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 MP3/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 3206 3206 22.07      
2 A1 1848 1848 361.71      
3 A1 1415 1415 0.00      
4 A1 880 880 13.28      
5 B1 743 743 78.92      
6 B1 428 428 4.56      
7 B2 3297 3297 2.80      
8 B2 959 959 0.54      
9 B2 368 368 2.12      

Unscaled Zero Point Vibrational Energy (zpe) 6572.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6572.9 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 MP3/cc-pV(T+d)Z
ABC
9.62069 0.18967 0.18601

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.753
C2 0.000 0.000 -0.443
S3 0.000 0.000 1.110
H4 0.000 0.932 -2.294
H5 0.000 -0.932 -2.294

Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5
C11.30942.86271.07831.0783
C21.30941.55332.07272.0727
S32.86271.55333.52993.5299
H41.07832.07273.52991.8647
H51.07832.07273.52991.8647

picture of Thioketene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 S3 180.000 C2 C1 H4 120.159
C2 C1 H5 120.159 H4 C1 H5 119.681
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability