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

using model chemistry: MP2=FULL/STO-3G

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/STO-3G
 hartrees
Energy at 0K-322.833877
Energy at 298.15K-322.832105
HF Energy-322.792331
Nuclear repulsion energy26.128621
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/STO-3G
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 923 821 5.31      

Unscaled Zero Point Vibrational Energy (zpe) 461.6 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 410.3 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/STO-3G
B
0.69358

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.510
C2 0.000 0.000 -1.191

Atom - Atom Distances (Å)
  Si1 C2
Si11.7012
C21.7012

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/STO-3G
 hartrees
Energy at 0K-322.836270
Energy at 298.15K-322.834544
HF Energy-322.658421
Nuclear repulsion energy27.231133
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/STO-3G
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 1145 1018 7.87      

Unscaled Zero Point Vibrational Energy (zpe) 572.7 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 509.1 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/STO-3G
B
0.75335

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.490
C2 0.000 0.000 -1.143

Atom - Atom Distances (Å)
  Si1 C2
Si11.6324
C21.6324

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