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

using model chemistry: CCSD/cc-pVTZ

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 CCSD/cc-pVTZ
 hartrees
Energy at 0K-326.850579
Energy at 298.15K-326.848842
HF Energy-326.644292
Nuclear repulsion energy25.775440
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 CCSD/cc-pVTZ
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 973 915 15.05      

Unscaled Zero Point Vibrational Energy (zpe) 486.3 cm-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 457.7 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 CCSD/cc-pVTZ
B
0.67496

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.517
C2 0.000 0.000 -1.207

Atom - Atom Distances (Å)
  Si1 C2
Si11.7245
C21.7245

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 CCSD/cc-pVTZ
 hartrees
Energy at 0K-326.814205
Energy at 298.15K-326.812485
HF Energy-326.533867
Nuclear repulsion energy26.820806
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 CCSD/cc-pVTZ
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 1067 1004 2.50      

Unscaled Zero Point Vibrational Energy (zpe) 533.4 cm-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 502.0 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 CCSD/cc-pVTZ
B
0.73081

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.497
C2 0.000 0.000 -1.160

Atom - Atom Distances (Å)
  Si1 C2
Si11.6573
C21.6573

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