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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	-12.347170
Energy at 298.15K	-12.346883
Nuclear repulsion energy	12.436096

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3129	3021	24.62
2	A₁	1704	1646	75.04
3	A₁	1218	1177	19.21
4	B₁	736	711	130.98
5	B₂	3208	3098	2.64
6	B₂	375	362	3.98

Atom	y (Å)	z (Å)
C1	0.000	-0.496
C2	0.000	0.846
H3	0.950	-1.051
H4	-0.950	-1.051

	C1	C2	H3	H4
C1		1.3413	1.0999	1.0999
C2	1.3413		2.1208	2.1208
H3	1.0999	2.1208		1.8991
H4	1.0999	2.1208	1.8991

All results from a given calculation for CCH₂ (vinylidene)

using model chemistry: B3LYP/CEP-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	-12.276406
Energy at 298.15K	-12.276548
HF Energy	-12.276406
Nuclear repulsion energy	12.322273

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3061	2956	5.64
2	A₁	1565	1512	5.10
3	A₁	1376	1329	1.05
4	B₁	1243	1201	1058.08
5	B₂	3149	3041	10.11
6	B₂	967	934	5.81

Atom	y (Å)	z (Å)
C1	0.000	-0.503
C2	0.000	0.857
H3	0.950	-1.061
H4	-0.950	-1.061

	C1	C2	H3	H4
C1		1.3601	1.1021	1.1021
C2	1.3601		2.1408	2.1408
H3	1.1021	2.1408		1.9006
H4	1.1021	2.1408	1.9006

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C2	C1	H3	120.310		C2	C1	H4	120.310
H3	C1	H4	119.380

Number	Element	Mulliken
1	C	-0.343
2	C	-0.143
3	H	0.243
4	H	0.243

	x	y	z	Total
	0.000	0.000	-2.387	2.387
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-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)