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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	-77.249764
Energy at 298.15K	-77.249471
HF Energy	-77.249764
Nuclear repulsion energy	23.912436

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3140	3004	43.51
2	A₁	1729	1654	89.28
3	A₁	1219	1166	27.80
4	B₁	767	733	96.06
5	B₂	3229	3089	20.31
6	B₂	349	334	4.83

Atom	y (Å)	z (Å)
C1	0.000	-0.476
C2	0.000	0.817
H3	0.941	-1.023
H4	-0.941	-1.023

	C1	C2	H3	H4
C1		1.2938	1.0882	1.0882
C2	1.2938		2.0673	2.0673
H3	1.0882	2.0673		1.8812
H4	1.0882	2.0673	1.8812

All results from a given calculation for CCH₂ (vinylidene)

using model chemistry: wB97X-D/6-311G**

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	-77.177518
Energy at 298.15K	-77.177594
HF Energy	-77.177518
Nuclear repulsion energy	23.618061

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3058	2925	4.34
2	A₁	1592	1523	3.03
3	A₁	1402	1341	3.37
4	B₁	804	769	13.94
5	B₂	3141	3004	5.23
6	B₂	998	955	3.82

Atom	y (Å)	z (Å)
C1	0.000	-0.483
C2	0.000	0.831
H3	0.937	-1.044
H4	-0.937	-1.044

	C1	C2	H3	H4
C1		1.3148	1.0921	1.0921
C2	1.3148		2.0966	2.0966
H3	1.0921	2.0966		1.8744
H4	1.0921	2.0966	1.8744

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C2	C1	H3	120.185		C2	C1	H4	120.185
H3	C1	H4	119.629

Number	Element	Mulliken
1	C	-0.332
2	C	-0.035
3	H	0.183
4	H	0.183

	x	y	z	Total
	0.000	0.000	-2.404	2.404
CHELPG
AIM
ESP

<r²>	17.246
(<r²>)^1/2	4.153

All results from a given calculation for CCH2 (vinylidene)

using model chemistry: wB97X-D/6-311G**

States and conformations

State 1 (1A1)

State 2 (3B2)

All results from a given calculation for CCH₂ (vinylidene)

State 1 (¹A₁)

State 2 (³B₂)