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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	-12.337338
Energy at 298.15K	-12.337199
Nuclear repulsion energy	12.524924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3091	3013	35.37
2	A₁	1618	1576	98.27
3	A₁	1249	1217	22.72
4	B₁	817	797	141.65
5	B₂	3187	3105	5.09
6	B₂	492	480	3.44

Atom	y (Å)	z (Å)
C1	0.000	-0.491
C2	0.000	0.841
H3	0.938	-1.050
H4	-0.938	-1.050

	C1	C2	H3	H4
C1		1.3312	1.0920	1.0920
C2	1.3312		2.1104	2.1104
H3	1.0920	2.1104		1.8758
H4	1.0920	2.1104	1.8758

All results from a given calculation for CCH₂ (vinylidene)

using model chemistry: B3LYP/CEP-121G

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	-12.269722
Energy at 298.15K	-12.269644
HF Energy	-12.269722
Nuclear repulsion energy	12.415408

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3008	2931	5.75
2	A₁	1500	1461	3.73
3	A₁	1409	1373	2.92
4	B₁	504	491	76.80
5	B₂	3104	3025	15.69
6	B₂	1007	981	8.85

Atom	y (Å)	z (Å)
C1	0.000	-0.497
C2	0.000	0.851
H3	0.938	-1.062
H4	-0.938	-1.062

	C1	C2	H3	H4
C1		1.3476	1.0956	1.0956
C2	1.3476		2.1310	2.1310
H3	1.0956	2.1310		1.8765
H4	1.0956	2.1310	1.8765

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C2	C1	H3	120.811		C2	C1	H4	120.811
H3	C1	H4	118.379

Number	Element	Mulliken
1	C	-0.412
2	C	-0.005
3	H	0.209
4	H	0.209

	x	y	z	Total
	0.000	0.000	-2.470	2.470
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CCH2 (vinylidene)

using model chemistry: B3LYP/CEP-121G

States and conformations

State 1 (1A1)

State 2 (3B2)

All results from a given calculation for CCH₂ (vinylidene)

State 1 (¹A₁)

State 2 (³B₂)