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All results from a given calculation for SiC (silicon monocarbide)

using model chemistry: MP3/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 3Σ
2 1 yes C*V 1Σ

State 1 (3Σ)

Jump to S2C1
Energy calculated at MP3/cc-pVDZ
 hartrees
Energy at 0K-326.779125
Energy at 298.15K-326.777357
HF Energy-326.625886
Nuclear repulsion energy25.661687
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 MP3/cc-pVDZ
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 845 801 0.27      

Unscaled Zero Point Vibrational Energy (zpe) 422.6 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 400.6 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 MP3/cc-pVDZ
B
0.66901

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.520
C2 0.000 0.000 -1.213

Atom - Atom Distances (Å)
  Si1 C2
Si11.7322
C21.7322

picture of silicon monocarbide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

State 2 (1Σ)

Jump to S1C1
Energy calculated at MP3/cc-pVDZ
 hartrees
Energy at 0K-326.741924
Energy at 298.15K-326.740199
HF Energy-326.514381
Nuclear repulsion energy26.563015
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 MP3/cc-pVDZ
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 1045 990 0.87      

Unscaled Zero Point Vibrational Energy (zpe) 522.4 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 495.2 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 MP3/cc-pVDZ
B
0.71683

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.502
C2 0.000 0.000 -1.171

Atom - Atom Distances (Å)
  Si1 C2
Si11.6734
C21.6734

picture of silicon monocarbide state 2 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability