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

using model chemistry: MP2=FULL/6-31G

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=FULL/6-31G
 hartrees
Energy at 0K-326.650407
Energy at 298.15K-326.648613
HF Energy-326.578772
Nuclear repulsion energy24.662533
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=FULL/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 769 730 10.67      

Unscaled Zero Point Vibrational Energy (zpe) 384.3 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 365.1 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=FULL/6-31G
B
0.61793

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.541
C2 0.000 0.000 -1.262

Atom - Atom Distances (Å)
  Si1 C2
Si11.8024
C21.8024

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 MP2=FULL/6-31G
 hartrees
Energy at 0K-326.642089
Energy at 298.15K-326.640329
HF Energy-326.455265
Nuclear repulsion energy25.381027
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=FULL/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 881 837 28.90      

Unscaled Zero Point Vibrational Energy (zpe) 440.6 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 418.6 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 MP2=FULL/6-31G
B
0.65446

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.525
C2 0.000 0.000 -1.226

Atom - Atom Distances (Å)
  Si1 C2
Si11.7513
C21.7513

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