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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	-76.797434
Energy at 298.15K	-76.797290
Nuclear repulsion energy	23.724331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3147	3025	47.92
2	A₁	1688	1623	82.14
3	A₁	1282	1232	32.39
4	B₁	823	791	148.02
5	B₂	3218	3093	23.27
6	B₂	485	466	0.29

Atom	y (Å)	z (Å)
C1	0.000	-0.479
C2	0.000	0.827
H3	0.932	-1.045
H4	-0.932	-1.045

	C1	C2	H3	H4
C1		1.3067	1.0902	1.0902
C2	1.3067		2.0913	2.0913
H3	1.0902	2.0913		1.8642
H4	1.0902	2.0913	1.8642

All results from a given calculation for CCH₂ (vinylidene)

using model chemistry: B3PW91/3-21G

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	-76.735786
Energy at 298.15K	-76.735888
HF Energy	-76.735786
Nuclear repulsion energy	23.550352

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3056	2938	1.58
2	A₁	1591	1529	2.63
3	A₁	1459	1402	4.12
4	B₁	859	826	34.99
5	B₂	3123	3002	7.11
6	B₂	1045	1004	7.65

Atom	y (Å)	z (Å)
C1	0.000	-0.483
C2	0.000	0.835
H3	0.931	-1.057
H4	-0.931	-1.057

	C1	C2	H3	H4
C1		1.3185	1.0937	1.0937
C2	1.3185		2.1087	2.1087
H3	1.0937	2.1087		1.8627
H4	1.0937	2.1087	1.8627

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C2	C1	H3	121.242		C2	C1	H4	121.242
H3	C1	H4	117.516

Number	Element	Mulliken
1	C	-0.633
2	C	0.052
3	H	0.290
4	H	0.290

	x	y	z	Total
	0.000	0.000	-2.329	2.329
CHELPG
AIM
ESP

<r²>	17.284
(<r²>)^1/2	4.157

All results from a given calculation for CCH2 (vinylidene)

using model chemistry: B3PW91/3-21G

States and conformations

State 1 (1A1)

State 2 (3B2)

All results from a given calculation for CCH₂ (vinylidene)

State 1 (¹A₁)

State 2 (³B₂)