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All results from a given calculation for CCH2 (vinylidene)

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

State 2 (3B2)

Jump to S1C1
Energy calculated at CCD/aug-cc-pVTZ
 hartrees
Energy at 0K-77.022665
Energy at 298.15K-77.022789
HF Energy-76.760077
Nuclear repulsion energy23.824452
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 CCD/aug-cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3111 2977 3.85      
2 A1 1632 1561 2.73      
3 A1 1434 1372 5.64      
4 B1 957 916 28.74      
5 B2 3191 3054 2.17      
6 B2 1025 981 1.11      

Unscaled Zero Point Vibrational Energy (zpe) 5674.3 cm-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 5430.3 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 CCD/aug-cc-pVTZ
ABC
9.66309 1.30842 1.15238

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.478
C2 0.000 0.000 0.824
H3 0.000 0.930 -1.038
H4 0.000 -0.930 -1.038

Atom - Atom Distances (Å)
  C1 C2 H3 H4
C11.30111.08611.0861
C21.30112.08102.0810
H31.08612.08101.8606
H41.08612.08101.8606

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