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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	-77.231486
Energy at 298.15K	-77.231053
Nuclear repulsion energy	23.654644

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3055	3039	38.97
2	A₁	1648	1639	79.35
3	A₁	1175	1169	24.86
4	B₁	713	709	66.58
5	B₂	3125	3108	15.80
6	B₂	258	256	2.93

Atom	y (Å)	z (Å)
C1	0.000	-0.480
C2	0.000	0.829
H3	0.937	-1.048
H4	-0.937	-1.048

	C1	C2	H3	H4
C1		1.3091	1.0960	1.0960
C2	1.3091		2.0984	2.0984
H3	1.0960	2.0984		1.8742
H4	1.0960	2.0984	1.8742

All results from a given calculation for CCH₂ (vinylidene)

using model chemistry: BLYP/6-31G(2df,p)

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	-77.155896
Energy at 298.15K	-77.155736
HF Energy	-77.155896
Nuclear repulsion energy	23.437291

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2940	2924	4.07
2	A₁	1535	1527	7.67
3	A₁	1357	1349	0.25
4	B₁	425	423	19.62
5	B₂	2998	2981	9.13
6	B₂	961	956	2.65

Atom	y (Å)	z (Å)
C1	0.000	-0.485
C2	0.000	0.838
H3	0.940	-1.060
H4	-0.940	-1.060

	C1	C2	H3	H4
C1		1.3233	1.1020	1.1020
C2	1.3233		2.1182	2.1182
H3	1.1020	2.1182		1.8806
H4	1.1020	2.1182	1.8806

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C2	C1	H3	121.239		C2	C1	H4	121.239
H3	C1	H4	117.523

Number	Element	Mulliken
1	C	-0.271
2	C	-0.060
3	H	0.165
4	H	0.165

	x	y	z	Total
	0.000	0.000	-2.342	2.342
CHELPG
AIM
ESP

<r²>	17.274
(<r²>)^1/2	4.156

All results from a given calculation for CCH2 (vinylidene)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

State 1 (1A1)

State 2 (3B2)

All results from a given calculation for CCH₂ (vinylidene)

State 1 (¹A₁)

State 2 (³B₂)