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All results from a given calculation for CCH2 (vinylidene)

using model chemistry: CCSD=FULL/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 CCSD=FULL/cc-pVQZ
Rotational Constants (cm-1) from geometry optimized at CCSD=FULL/cc-pVQZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/cc-pVQZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

State 2 (3B2)

Jump to S1C1
Energy calculated at CCSD=FULL/cc-pVQZ
 hartrees
Energy at 0K-77.106340
Energy at 298.15K-77.106435
HF Energy-76.764907
Nuclear repulsion energy23.712113
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/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 3098 3098 4.24      
2 A1 1602 1602 3.50      
3 A1 1430 1430 3.59      
4 B1 852 852 17.44      
5 B2 3178 3178 2.75      
6 B2 1015 1015 1.44      

Unscaled Zero Point Vibrational Energy (zpe) 5588.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5588.0 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/cc-pVQZ
ABC
9.70060 1.29057 1.13903

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.482
C2 0.000 0.000 0.829
H3 0.000 0.929 -1.041
H4 0.000 -0.929 -1.041

Atom - Atom Distances (Å)
  C1 C2 H3 H4
C11.31151.08371.0837
C21.31152.08802.0880
H31.08372.08801.8570
H41.08372.08801.8570

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