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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	-76.799351
Energy at 298.15K	-76.799165
Nuclear repulsion energy	23.550101

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3055	3038	40.77
2	A₁	1626	1617	81.68
3	A₁	1253	1246	27.57
4	B₁	765	761	125.03
5	B₂	3115	3098	16.85
6	B₂	462	459	0.37

Atom	y (Å)	z (Å)
C1	0.000	-0.482
C2	0.000	0.834
H3	0.935	-1.056
H4	-0.935	-1.056

	C1	C2	H3	H4
C1		1.3167	1.0972	1.0972
C2	1.3167		2.1090	2.1090
H3	1.0972	2.1090		1.8706
H4	1.0972	2.1090	1.8706

All results from a given calculation for CCH₂ (vinylidene)

using model chemistry: BLYP/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	-76.728060
Energy at 298.15K	-76.728088
HF Energy	-76.728060
Nuclear repulsion energy	23.395578

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2937	2921	2.32
2	A₁	1531	1523	6.28
3	A₁	1425	1418	1.45
4	B₁	683	679	0.83
5	B₂	2988	2972	11.58
6	B₂	1016	1010	7.32

Atom	y (Å)	z (Å)
C1	0.000	-0.486
C2	0.000	0.841
H3	0.938	-1.065
H4	-0.938	-1.065

	C1	C2	H3	H4
C1		1.3261	1.1028	1.1028
C2	1.3261		2.1241	2.1241
H3	1.1028	2.1241		1.8764
H4	1.1028	2.1241	1.8764

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C2	C1	H3	121.519		C2	C1	H4	121.519
H3	C1	H4	116.961

Number	Element	Mulliken
1	C	-0.527
2	C	0.027
3	H	0.250
4	H	0.250

	x	y	z	Total
	0.000	0.000	-2.302	2.302
CHELPG
AIM
ESP

<r²>	17.423
(<r²>)^1/2	4.174

All results from a given calculation for CCH2 (vinylidene)

using model chemistry: BLYP/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)