return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: MP4/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 MP4/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-474.967242
Energy at 298.15K 
HF Energy-474.421199
Nuclear repulsion energy78.338138
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/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 3153 3153        
2 A1 1781 1781        
3 A1 1380 1380        
4 A1 832 832        
5 B1 672 672        
6 B1 407 407        
7 B2 3245 3245        
8 B2 931 931        
9 B2 347 347        

Unscaled Zero Point Vibrational Energy (zpe) 6373.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6373.1 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 MP4/aug-cc-pV(T+d)Z
ABC
9.54734 0.18621 0.18265

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.769
C2 0.000 0.000 -0.448
S3 0.000 0.000 1.121
H4 0.000 0.936 -2.313
H5 0.000 -0.936 -2.313

Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5
C11.32092.88951.08281.0828
C21.32091.56862.08692.0869
S32.88951.56863.55913.5591
H41.08282.08693.55911.8719
H51.08282.08693.55911.8719

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 120.186
C2 C1 H5 120.186 H4 C1 H5 119.628
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability