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

using model chemistry: MP2=FULL/TZVP

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/TZVP
 hartrees
Energy at 0K-326.815361
Energy at 298.15K-326.813600
HF Energy-326.632321
Nuclear repulsion energy25.948435
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/TZVP
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 870 829 2.93      

Unscaled Zero Point Vibrational Energy (zpe) 435.1 cm-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 414.5 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/TZVP
B
0.68405

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.514
C2 0.000 0.000 -1.199

Atom - Atom Distances (Å)
  Si1 C2
Si11.7130
C21.7130

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/TZVP
 hartrees
Energy at 0K-326.798920
Energy at 298.15K-326.797184
HF Energy-326.520364
Nuclear repulsion energy26.341785
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/TZVP
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 977 931 15.69      

Unscaled Zero Point Vibrational Energy (zpe) 488.6 cm-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 465.5 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/TZVP
B
0.70494

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.506
C2 0.000 0.000 -1.181

Atom - Atom Distances (Å)
  Si1 C2
Si11.6875
C21.6875

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