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

using model chemistry: MP2/6-31+G**

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 MP2/6-31+G**
 hartrees
Energy at 0K-326.735626
Energy at 298.15K-326.733867
HF Energy-326.607584
Nuclear repulsion energy25.999947
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 MP2/6-31+G**
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 880 828 2.82      

Unscaled Zero Point Vibrational Energy (zpe) 440.0 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 413.9 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 MP2/6-31+G**
B
0.68677

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.513
C2 0.000 0.000 -1.197

Atom - Atom Distances (Å)
  Si1 C2
Si11.7097
C21.7097

picture of silicon monocarbide state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

State 2 (1Σ)

Jump to S1C1
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-326.719327
Energy at 298.15K-326.717592
HF Energy-326.496439
Nuclear repulsion energy26.391263
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 MP2/6-31+G**
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 986 928 14.05      

Unscaled Zero Point Vibrational Energy (zpe) 493.0 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 463.7 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 MP2/6-31+G**
B
0.70759

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.505
C2 0.000 0.000 -1.179

Atom - Atom Distances (Å)
  Si1 C2
Si11.6843
C21.6843

picture of silicon monocarbide state 2 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability