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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁
2	1	yes	C2V	³B₂

	hartrees
Energy at 0K	-76.790413
Energy at 298.15K	-76.789770
Nuclear repulsion energy	23.772774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3065	3019	73.05
2	A₁	1715	1689	101.60
3	A₁	1125	1108	42.97
4	B₁	683	672	120.90
5	B₂	3145	3098	44.48
6	B₂	130	128	1.68

Atom	y (Å)	z (Å)
C1	0.000	-0.476
C2	0.000	0.822
H3	0.946	-1.039
H4	-0.946	-1.039

	C1	C2	H3	H4
C1		1.2975	1.1009	1.1009
C2	1.2975		2.0874	2.0874
H3	1.1009	2.0874		1.8918
H4	1.1009	2.0874	1.8918

All results from a given calculation for CCH₂ (vinylidene)

using model chemistry: LSDA/6-31+G**

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-76.714432
Energy at 298.15K	-76.714445
HF Energy	-76.714432
Nuclear repulsion energy	23.509804

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2964	2920	1.47
2	A₁	1600	1576	4.76
3	A₁	1322	1302	1.56
4	B₁	690	680	4.11
5	B₂	3038	2992	1.08
6	B₂	939	925	10.58

Atom	y (Å)	z (Å)
C1	0.000	-0.482
C2	0.000	0.834
H3	0.946	-1.054
H4	-0.946	-1.054

	C1	C2	H3	H4
C1		1.3160	1.1051	1.1051
C2	1.3160		2.1113	2.1113
H3	1.1051	2.1113		1.8916
H4	1.1051	2.1113	1.8916

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C2	C1	H3	120.776		C2	C1	H4	120.776
H3	C1	H4	118.449

Number	Element	Mulliken
1	C	0.018
2	C	-0.494
3	H	0.238
4	H	0.238

	x	y	z	Total
	0.000	0.000	-2.671	2.671
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CCH2 (vinylidene)

using model chemistry: LSDA/6-31+G**

States and conformations

State 1 (1A1)

State 2 (3B2)

All results from a given calculation for CCH₂ (vinylidene)

State 1 (¹A₁)

State 2 (³B₂)