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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	-77.208520
Energy at 298.15K	-77.208333
Nuclear repulsion energy	23.462758

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3068	3045	36.11
2	A₁	1632	1619	86.56
3	A₁	1240	1231	25.08
4	B₁	777	771	119.59
5	B₂	3138	3115	10.00
6	B₂	459	456	1.11

Atom	y (Å)	z (Å)
C1	0.000	-0.485
C2	0.000	0.838
H3	0.935	-1.060
H4	-0.935	-1.060

	C1	C2	H3	H4
C1		1.3233	1.0980	1.0980
C2	1.3233		2.1163	2.1163
H3	1.0980	2.1163		1.8707
H4	1.0980	2.1163	1.8707

All results from a given calculation for CCH₂ (vinylidene)

using model chemistry: BLYP/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	-77.137942
Energy at 298.15K	-77.137942
HF Energy	-77.137942
Nuclear repulsion energy	23.294996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2957	2934	4.54
2	A₁	1534	1523	6.62
3	A₁	1408	1397	0.78
4	B₁	636	631	1.29
5	B₂	3018	2995	18.41
6	B₂	1004	997	6.95

Atom	y (Å)	z (Å)
C1	0.000	-0.489
C2	0.000	0.845
H3	0.939	-1.068
H4	-0.939	-1.068

	C1	C2	H3	H4
C1		1.3342	1.1033	1.1033
C2	1.3342		2.1316	2.1316
H3	1.1033	2.1316		1.8777
H4	1.1033	2.1316	1.8777

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C2	C1	H3	121.584		C2	C1	H4	121.584
H3	C1	H4	116.833

Number	Element	Mulliken
1	C	-0.420
2	C	0.035
3	H	0.192
4	H	0.192

	x	y	z	Total
	0.000	0.000	-2.323	2.323
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CCH2 (vinylidene)

using model chemistry: BLYP/6-31G

States and conformations

State 1 (1A1)

State 2 (3B2)

All results from a given calculation for CCH₂ (vinylidene)

State 1 (¹A₁)

State 2 (³B₂)