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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	-77.239209
Energy at 298.15K	-77.238871
Nuclear repulsion energy	23.611426

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3049	3033	42.57
2	A₁	1655	1646	93.46
3	A₁	1183	1177	25.14
4	B₁	714	710	106.16
5	B₂	3122	3105	17.96
6	B₂	335	333	4.28

Atom	y (Å)	z (Å)
C1	0.000	-0.481
C2	0.000	0.830
H3	0.943	-1.046
H4	-0.943	-1.046

	C1	C2	H3	H4
C1		1.3115	1.0986	1.0986
C2	1.3115		2.0993	2.0993
H3	1.0986	2.0993		1.8853
H4	1.0986	2.0993	1.8853

All results from a given calculation for CCH₂ (vinylidene)

using model chemistry: BLYP/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	-77.162610
Energy at 298.15K	-77.162419
HF Energy	-77.162610
Nuclear repulsion energy	23.358231

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2948	2932	4.81
2	A₁	1527	1519	7.50
3	A₁	1359	1352	0.30
4	B₁	393	391	56.19
5	B₂	3013	2997	5.84
6	B₂	965	959	7.74

Atom	y (Å)	z (Å)
C1	0.000	-0.489
C2	0.000	0.841
H3	0.944	-1.058
H4	-0.944	-1.058

	C1	C2	H3	H4
C1		1.3297	1.1028	1.1028
C2	1.3297		2.1212	2.1212
H3	1.1028	2.1212		1.8887
H4	1.1028	2.1212	1.8887

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C2	C1	H3	120.908		C2	C1	H4	120.908
H3	C1	H4	118.184

Number	Element	Mulliken
1	C	0.045
2	C	-0.437
3	H	0.196
4	H	0.196

	x	y	z	Total
	0.000	0.000	-2.511	2.511
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CCH2 (vinylidene)

using model chemistry: BLYP/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)