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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-326.754994
Energy at 298.15K-326.753229
HF Energy-326.625690
Nuclear repulsion energy25.729630
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/cc-pVDZ
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 855 814 1.01      

Unscaled Zero Point Vibrational Energy (zpe) 427.5 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 407.2 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/cc-pVDZ
B
0.67256

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.518
C2 0.000 0.000 -1.209

Atom - Atom Distances (Å)
  Si1 C2
Si11.7276
C21.7276

picture of silicon monocarbide state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

State 2 (1Σ)

Jump to S1C1
Energy calculated at MP2/cc-pVDZ
 hartrees
Energy at 0K-326.738720
Energy at 298.15K-326.736981
HF Energy-326.512698
Nuclear repulsion energy26.121645
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/cc-pVDZ
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 963 917 16.74      

Unscaled Zero Point Vibrational Energy (zpe) 481.3 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 458.5 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/cc-pVDZ
B
0.69321

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.511
C2 0.000 0.000 -1.191

Atom - Atom Distances (Å)
  Si1 C2
Si11.7017
C21.7017

picture of silicon monocarbide state 2 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability