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 CS2 (Carbon disulfide)

using model chemistry: MP2/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1Σg
Energy calculated at MP2/SDD
 hartrees
Energy at 0K-833.024304
Energy at 298.15K-833.023630
HF Energy-832.787463
Nuclear repulsion energy105.056704
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/SDD
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σg 614 593 0.00 57.88 0.36 0.53
2 Σu 1517 1465 443.19 0.00 0.00 0.00
3 Πu 293 283 8.86 0.00 0.00 0.00
3 Πu 293 283 8.86 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1359.0 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 1311.8 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/SDD
B
0.10147

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
S2 0.000 0.000 1.612
S3 0.000 0.000 -1.612

Atom - Atom Distances (Å)
  C1 S2 S3
C11.61191.6119
S21.61193.2237
S31.61193.2237

picture of Carbon disulfide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 C1 S3 180.000
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability