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All results from a given calculation for CCH2 (vinylidene)

using model chemistry: QCISD/aug-cc-pVTZ

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

State 2 (3B2)

Jump to S1C1
Energy calculated at QCISD/aug-cc-pVTZ
 hartrees
Energy at 0K-77.036191
Energy at 298.15K-77.036276
HF Energy-76.760878
Nuclear repulsion energy23.578692
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 QCISD/aug-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 A1 3082 2966 4.32      
2 A1 1577 1517 3.65      
3 A1 1418 1365 3.09      
4 B1 820 790 15.84      
5 B2 3160 3041 2.74      
6 B2 1009 971 1.27      

Unscaled Zero Point Vibrational Energy (zpe) 5533.3 cm-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 5325.2 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 QCISD/aug-cc-pVTZ
ABC
9.60969 1.27497 1.12563

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

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 0.834
H3 0.000 0.933 -1.045
H4 0.000 -0.933 -1.045

Atom - Atom Distances (Å)
  C1 C2 H3 H4
C11.32031.08751.0875
C21.32032.09802.0980
H31.08752.09801.8658
H41.08752.09801.8658

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