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All results from a given calculation for CS2 (Carbon disulfide)

using model chemistry: CBS-Q

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 CBS-Q
 hartrees
Energy at 0K-833.543686
Energy at 298.15K-833.539649
HF Energy-832.886054
Nuclear repulsion energy109.555651
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 CBS-Q
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 725 725 0.00 18.88 0.26 0.41
2 Σu 1588 1588 1525.28 0.00 0.00 0.00
3 Πu 447 447 0.01 0.00 0.00 0.00
3 Πu 447 447 0.01 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1602.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1602.8 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 CBS-Q
B
0.10758

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

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 1.546
S3 0.000 0.000 -1.546

Atom - Atom Distances (Å)
  C1 S2 S3
C11.54571.5457
S21.54573.0913
S31.54573.0913

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