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All results from a given calculation for CCH2 (vinylidene)

using model chemistry: MP3/6-31G*

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 MP3/6-31G*
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 3204 3007 33.88      
2 A1 1725 1619 75.16      
3 A1 1288 1209 17.27      
4 B1 786 738 97.25      
5 B2 3290 3088 10.88      
6 B2 435 408 4.51      

Unscaled Zero Point Vibrational Energy (zpe) 5364.6 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 5035.2 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 MP3/6-31G*
ABC
9.53596 1.29857 1.14293

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

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 0.827
H3 0.000 0.937 -1.035
H4 0.000 -0.937 -1.035

Atom - Atom Distances (Å)
  C1 C2 H3 H4
C11.30821.08801.0880
C21.30822.08432.0843
H31.08802.08431.8730
H41.08802.08431.8730

picture of vinylidene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C2 C1 H3 120.602 C2 C1 H4 120.602
H3 C1 H4 118.795
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

State 2 (3B2)

Jump to S1C1
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-76.932172
Energy at 298.15K-76.932292
HF Energy-76.733384
Nuclear repulsion energy23.683732
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 MP3/6-31G*
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 3158 2964 3.62      
2 A1 1622 1522 3.45      
3 A1 1463 1373 5.47      
4 B1 944 886 35.95      
5 B2 3238 3039 6.94      
6 B2 1050 986 2.44      

Unscaled Zero Point Vibrational Energy (zpe) 5737.2 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 5384.9 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 MP3/6-31G*
ABC
9.67137 1.28897 1.13739

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

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 0.830
H3 0.000 0.930 -1.049
H4 0.000 -0.930 -1.049

Atom - Atom Distances (Å)
  C1 C2 H3 H4
C11.30991.08991.0899
C21.30992.09602.0960
H31.08992.09601.8598
H41.08992.09601.8598

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