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All results from a given calculation for CCH2 (vinylidene)

using model chemistry: MP2/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
2 1 yes C2V 3B2

State 1 (1A1)

Jump to S2C1
Vibrational Frequencies calculated at MP2/cc-pVQZ
Rotational Constants (cm-1) from geometry optimized at MP2/cc-pVQZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVQZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

State 2 (3B2)

Jump to S1C1
Energy calculated at MP2/cc-pVQZ
 hartrees
Energy at 0K-77.017308
Energy at 298.15K-77.017435
HF Energy-76.763607
Nuclear repulsion energy23.971767
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-pVQZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3129 2968 2.25      
2 A1 1678 1591 2.37      
3 A1 1432 1358 6.02      
4 B1 981 930 29.83      
5 B2 3219 3053 1.04      
6 B2 1019 966 1.79      

Unscaled Zero Point Vibrational Energy (zpe) 5728.5 cm-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 5432.9 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-pVQZ
ABC
9.69679 1.32825 1.16823

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.473
C2 0.000 0.000 0.817
H3 0.000 0.929 -1.032
H4 0.000 -0.929 -1.032

Atom - Atom Distances (Å)
  C1 C2 H3 H4
C11.29071.08391.0839
C21.29072.06962.0696
H31.08392.06961.8574
H41.08392.06961.8574

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