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: QCISD/cc-pV(T+d)Z

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 QCISD/cc-pV(T+d)Z
 hartrees
Energy at 0K-833.481017
Energy at 298.15K-833.480649
Nuclear repulsion energy108.832084
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 QCISD/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 Σg 678 648 0.00      
2 Σu 1554 1484 813.28      
3 Πu 413 395 2.12      
3 Πu 413 395 2.12      

Unscaled Zero Point Vibrational Energy (zpe) 1529.6 cm-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 1460.3 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 QCISD/cc-pV(T+d)Z
B
0.10889

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

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 1.556
S3 0.000 0.000 -1.556

Atom - Atom Distances (Å)
  C1 S2 S3
C11.55591.5559
S21.55593.1119
S31.55593.1119

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
Charges, Dipole, Quadrupole and Polarizability