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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	-76.757866
Energy at 298.15K	-76.757592
Nuclear repulsion energy	23.622803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3087	3024	63.71
2	A₁	1688	1654	93.78
3	A₁	1198	1173	44.80
4	B₁	769	754	147.56
5	B₂	3165	3100	30.67
6	B₂	373	365	0.03

Atom	y (Å)	z (Å)
C1	0.000	-0.479
C2	0.000	0.830
H3	0.937	-1.055
H4	-0.937	-1.055

	C1	C2	H3	H4
C1		1.3093	1.0998	1.0998
C2	1.3093		2.1055	2.1055
H3	1.0998	2.1055		1.8733
H4	1.0998	2.1055	1.8733

All results from a given calculation for CCH₂ (vinylidene)

using model chemistry: LSDA/6-31G

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	-76.688391
Energy at 298.15K	-76.688454
HF Energy	-76.688391
Nuclear repulsion energy	23.443207

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2979	2919	1.30
2	A₁	1604	1572	4.16
3	A₁	1380	1352	2.64
4	B₁	785	769	20.04
5	B₂	3051	2989	8.57
6	B₂	987	967	11.06

Atom	y (Å)	z (Å)
C1	0.000	-0.483
C2	0.000	0.838
H3	0.939	-1.065
H4	-0.939	-1.065

	C1	C2	H3	H4
C1		1.3211	1.1046	1.1046
C2	1.3211		2.1219	2.1219
H3	1.1046	2.1219		1.8782
H4	1.1046	2.1219	1.8782

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C2	C1	H3	121.606		C2	C1	H4	121.606
H3	C1	H4	116.788

Number	Element	Mulliken
1	C	-0.520
2	C	0.036
3	H	0.242
4	H	0.242

	x	y	z	Total
	0.000	0.000	-2.499	2.499
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CCH2 (vinylidene)

using model chemistry: LSDA/6-31G

States and conformations

State 1 (1A1)

State 2 (3B2)

All results from a given calculation for CCH₂ (vinylidene)

State 1 (¹A₁)

State 2 (³B₂)