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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3148	3023	36.14
2	A₁	1718	1650	79.77
3	A₁	1247	1198	21.66
4	B₁	759	729	90.89
5	B₂	3220	3092	12.97
6	B₂	386	371	2.65

Atom	y (Å)	z (Å)
C1	0.000	-0.479
C2	0.000	0.825
H3	0.936	-1.039
H4	-0.936	-1.039

	C1	C2	H3	H4
C1		1.3041	1.0906	1.0906
C2	1.3041		2.0856	2.0856
H3	1.0906	2.0856		1.8722
H4	1.0906	2.0856	1.8722

Number	Element	Mulliken
1	C	-0.441
2	C	0.015
3	H	0.213
4	H	0.213

	x	y	z	Total
	0.000	0.000	-2.263	2.263
CHELPG
AIM
ESP

All results from a given calculation for CCH₂ (vinylidene)

using model chemistry: G3B3

States and conformations

State 1 (¹A₁)

State 2 (³B₂)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-77.133940
Energy at 298.15K	-77.129988
HF Energy	-77.187612
Nuclear repulsion energy	23.549209

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3051	2930	4.70
2	A₁	1602	1538	6.09
3	A₁	1423	1367	1.08
4	B₁	710	682	0.87
5	B₂	3116	2992	10.43
6	B₂	1008	968	3.76

Atom	y (Å)	z (Å)
C1	0.000	-0.483
C2	0.000	0.835
H3	0.934	-1.054
H4	-0.934	-1.054

	C1	C2	H3	H4
C1		1.3179	1.0952	1.0952
C2	1.3179		2.1075	2.1075
H3	1.0952	2.1075		1.8690
H4	1.0952	2.1075	1.8690

<r²>	17.162
(<r²>)^1/2	4.143

<r²>	17.050
(<r²>)^1/2	4.129

All results from a given calculation for CCH2 (vinylidene)

using model chemistry: G3B3

States and conformations

State 1 (1A1)

State 2 (3B2)

All results from a given calculation for CCH₂ (vinylidene)

State 1 (¹A₁)

State 2 (³B₂)