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All results from a given calculation for CCH2 (vinylidene)

using model chemistry: CCSD=FULL/6-31G*

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 CCSD=FULL/6-31G*
Rotational Constants (cm-1) from geometry optimized at CCSD=FULL/6-31G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

State 2 (3B2)

Jump to S1C1
Energy calculated at CCSD=FULL/6-31G*
 hartrees
Energy at 0K-76.958219
Energy at 298.15K-76.958301
HF Energy-76.734048
Nuclear repulsion energy23.459100
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 CCSD=FULL/6-31G*
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 3105 2950 4.87      
2 A1 1602 1522 4.06      
3 A1 1449 1377 2.50      
4 B1 816 775 21.66      
5 B2 3181 3021 9.67      
6 B2 1035 983 2.23      

Unscaled Zero Point Vibrational Energy (zpe) 5594.4 cm-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 5313.6 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 CCSD=FULL/6-31G*
ABC
9.60340 1.25960 1.11354

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.487
C2 0.000 0.000 0.839
H3 0.000 0.933 -1.056
H4 0.000 -0.933 -1.056

Atom - Atom Distances (Å)
  C1 C2 H3 H4
C11.32671.09291.0929
C21.32672.11272.1127
H31.09292.11271.8664
H41.09292.11271.8664

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