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All results from a given calculation for CCH2 (vinylidene)

using model chemistry: MP2/cc-pCVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/cc-pCVDZ
 hartrees
Energy at 0K-77.007499
Energy at 298.15K-77.007032
HF Energy-76.773613
Nuclear repulsion energy23.576776
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-pCVDZ
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 3176 3036 49.97      
2 A1 1682 1608 85.28      
3 A1 1203 1150 20.47      
4 B1 718 686 84.05      
5 B2 3286 3141 27.89      
6 B2 222 212 5.58      

Unscaled Zero Point Vibrational Energy (zpe) 5143.1 cm-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 4916.3 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-pCVDZ
ABC
9.21844 1.28831 1.13034

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.486
C2 0.000 0.000 0.830
H3 0.000 0.952 -1.030
H4 0.000 -0.952 -1.030

Atom - Atom Distances (Å)
  C1 C2 H3 H4
C11.31641.09691.0969
C21.31642.09002.0900
H31.09692.09001.9050
H41.09692.09001.9050

picture of vinylidene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C2 C1 H3 119.730 C2 C1 H4 119.730
H3 C1 H4 120.541
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability