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All results from a given calculation for SCSe (Carbon sulfide selenide)

using model chemistry: MP4/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at MP4/aug-cc-pVDZ
 hartrees
Energy at 0K-2835.662994
Energy at 298.15K-2835.660629
HF Energy-2835.196446
Nuclear repulsion energy180.668531
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 MP4/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 1475 1441        
2 Σ 497 486        
3 Π 358 349        
3 Π 358 349        

Unscaled Zero Point Vibrational Energy (zpe) 1343.5 cm-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 1312.5 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-pVDZ
B
0.06496

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.595
S2 0.000 0.000 -2.192
Se3 0.000 0.000 1.136

Atom - Atom Distances (Å)
  C1 S2 Se3
C11.59711.7310
S21.59713.3280
Se31.73103.3280

picture of Carbon sulfide selenide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 C1 Se3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability