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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	-77.145181
Energy at 298.15K	-77.144767
HF Energy	-77.145181
Nuclear repulsion energy	23.593049

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3077	3027	41.49
2	A₁	1671	1644	87.01
3	A₁	1189	1169	26.83
4	B₁	698	686	97.70
5	B₂	3149	3097	18.50
6	B₂	281	276	1.03

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		1.3123	1.0992	1.0992
C2	1.3123		2.1038	2.1038
H3	1.0992	2.1038		1.8801
H4	1.0992	2.1038	1.8801

All results from a given calculation for CCH₂ (vinylidene)

using model chemistry: PBEPBEultrafine/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	-77.079057
Energy at 298.15K	-77.079061
HF Energy	-77.079057
Nuclear repulsion energy	23.410902

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2975	2926	4.36
2	A₁	1577	1551	5.97
3	A₁	1374	1352	0.86
4	B₁	661	650	2.68
5	B₂	3037	2987	10.32
6	B₂	974	958	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	121.220		C2	C1	H4	121.220
H3	C1	H4	117.561

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

	x	y	z
x	1.462	0.000	0.000
y	0.000	2.489	-0.001
z	0.000	-0.001	3.833

All results from a given calculation for CCH2 (vinylidene)

using model chemistry: PBEPBEultrafine/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)