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All results from a given calculation for CCH2 (vinylidene)

using model chemistry: MP2=FULL/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=FULL/cc-pCVDZ
 hartrees
Energy at 0K-77.077354
Energy at 298.15K-77.076880
HF Energy-76.773696
Nuclear repulsion energy 
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=FULL/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 3181 3037 50.60      
2 A1 1685 1608 85.62      
3 A1 1204 1149 20.80      
4 B1 718 685 84.35      
5 B2 3291 3142 28.38      
6 B2 216 206 5.48      

Unscaled Zero Point Vibrational Energy (zpe) 5147.3 cm-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 4914.1 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=FULL/cc-pCVDZ
ABC
9.23136 1.29049 1.13221

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/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 0.829
H3 0.000 0.952 -1.030
H4 0.000 -0.952 -1.030

Atom - Atom Distances (Å)
  C1 C2 H3 H4
C11.31531.09611.0961
C21.31532.08842.0884
H31.09612.08841.9037
H41.09612.08841.9037

picture of vinylidene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C2 C1 H3 119.728 C2 C1 H4 119.728
H3 C1 H4 120.544
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability