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

using model chemistry: MP4/3-21G

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 MP4/3-21G
 hartrees
Energy at 0K-324.991220
Energy at 298.15K-324.989436
HF Energy-324.902191
Nuclear repulsion energy24.735321
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 MP4/3-21G
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 796 772        

Unscaled Zero Point Vibrational Energy (zpe) 398.0 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 386.0 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 MP4/3-21G
B
0.62171

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.539
C2 0.000 0.000 -1.258

Atom - Atom Distances (Å)
  Si1 C2
Si11.7969
C21.7969

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 MP4/3-21G
 hartrees
Energy at 0K-324.990208
Energy at 298.15K-324.988459
HF Energy-324.780505
Nuclear repulsion energy25.490256
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 MP4/3-21G
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 921 893        

Unscaled Zero Point Vibrational Energy (zpe) 460.6 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 446.7 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 MP4/3-21G
B
0.66025

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.523
C2 0.000 0.000 -1.221

Atom - Atom Distances (Å)
  Si1 C2
Si11.7436
C21.7436

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