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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	-77.145180
Energy at 298.15K	-77.144764
Nuclear repulsion energy	23.591951

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3078	3034	41.41
2	A₁	1671	1647	86.95
3	A₁	1188	1171	26.82
4	B₁	697	687	97.72
5	B₂	3150	3105	18.50
6	B₂	279	275	1.04

Atom	y (Å)	z (Å)
C1	0.000	-0.481
C2	0.000	0.831
H3	0.940	-1.051
H4	-0.940	-1.051

	C1	C2	H3	H4
C1		1.3124	1.0992	1.0992
C2	1.3124		2.1037	2.1037
H3	1.0992	2.1037		1.8804
H4	1.0992	2.1037	1.8804

All results from a given calculation for CCH₂ (vinylidene)

using model chemistry: PBEPBE/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	-77.079056
Energy at 298.15K	-77.079059
HF Energy	-77.079056
Nuclear repulsion energy	23.410809

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2976	2933	4.37
2	A₁	1577	1555	5.97
3	A₁	1374	1355	0.86
4	B₁	660	651	2.69
5	B₂	3038	2994	10.33
6	B₂	973	959	5.06

Atom	y (Å)	z (Å)
C1	0.000	-0.485
C2	0.000	0.839
H3	0.942	-1.061
H4	-0.942	-1.061

	C1	C2	H3	H4
C1		1.3243	1.1042	1.1042
C2	1.3243		2.1208	2.1208
H3	1.1042	2.1208		1.8845
H4	1.1042	2.1208	1.8845

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C2	C1	H3	121.204		C2	C1	H4	121.204
H3	C1	H4	117.593

Number	Element	Mulliken
1	C	-0.454
2	C	0.003
3	H	0.225
4	H	0.225

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

<r²>	17.279
(<r²>)^1/2	4.157

All results from a given calculation for CCH2 (vinylidene)

using model chemistry: PBEPBE/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)