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

using model chemistry: MP4/cc-pV(T+d)Z

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 MP4/cc-pV(T+d)Z
 hartrees
Energy at 0K-326.845804
Energy at 298.15K-326.844057
HF Energy-326.644675
Nuclear repulsion energy26.233223
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 MP4/cc-pV(T+d)Z
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 924 924        

Unscaled Zero Point Vibrational Energy (zpe) 462.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 462.1 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 MP4/cc-pV(T+d)Z
B
0.69899

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pV(T+d)Z

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.508
C2 0.000 0.000 -1.186

Atom - Atom Distances (Å)
  Si1 C2
Si11.6946
C21.6946

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 MP4/cc-pV(T+d)Z
 hartrees
Energy at 0K-326.838720
Energy at 298.15K-326.836981
HF Energy-326.533963
Nuclear repulsion energy26.358837
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 MP4/cc-pV(T+d)Z
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 960 960        

Unscaled Zero Point Vibrational Energy (zpe) 479.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 479.8 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 MP4/cc-pV(T+d)Z
B
0.70601

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pV(T+d)Z

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 -1.180

Atom - Atom Distances (Å)
  Si1 C2
Si11.6862
C21.6862

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