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

using model chemistry: MP2/daug-cc-pVTZ

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/daug-cc-pVTZ
 hartrees
Energy at 0K-833.471606
Energy at 298.15K-833.471196
HF Energy-832.967174
Nuclear repulsion energy108.376551
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/daug-cc-pVTZ
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 675 675 0.00 59.84 0.18 0.31
2 Σu 1616 1616 555.23 0.00 0.00 0.00
3 Πu 396 396 5.04 0.00 0.00 0.00
3 Πu 396 396 5.04 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1541.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1541.1 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 MP2/daug-cc-pVTZ
B
0.10799

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/daug-cc-pVTZ

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 1.562
S3 0.000 0.000 -1.562

Atom - Atom Distances (Å)
  C1 S2 S3
C11.56251.5625
S21.56253.1250
S31.56253.1250

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