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All results from a given calculation for CCH2 (vinylidene)

using model chemistry: MP2/cc-pCVTZ

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/cc-pCVTZ
 hartrees
Energy at 0K-77.078994
Energy at 298.15K-77.078489
HF Energy-76.794352
Nuclear repulsion energy23.892964
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/cc-pCVTZ
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 3166 3018 55.78      
2 A1 1690 1611 89.63      
3 A1 1217 1160 20.76      
4 B1 730 696 80.27      
5 B2 3267 3114 26.61      
6 B2 193 184 8.58      

Unscaled Zero Point Vibrational Energy (zpe) 5131.3 cm-1
Scaled (by 0.9532) Zero Point Vibrational Energy (zpe) 4891.2 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 MP2/cc-pCVTZ
ABC
9.43005 1.32463 1.16147

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.480
C2 0.000 0.000 0.818
H3 0.000 0.942 -1.016
H4 0.000 -0.942 -1.016

Atom - Atom Distances (Å)
  C1 C2 H3 H4
C11.29821.08391.0839
C21.29822.06242.0624
H31.08392.06241.8835
H41.08392.06241.8835

picture of vinylidene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C2 C1 H3 119.673 C2 C1 H4 119.673
H3 C1 H4 120.653
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability