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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	-12.010864
Energy at 298.15K	-12.010795
Nuclear repulsion energy	12.766109

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3293	2975	20.29
2	A₁	1795	1622	69.65
3	A₁	1359	1227	11.89
4	B₁	910	822	106.95
5	B₂	3388	3061	2.72
6	B₂	548	495	12.63

Atom	y (Å)	z (Å)
C1	0.000	-0.480
C2	0.000	0.820
H3	0.935	-1.020
H4	-0.935	-1.020

	C1	C2	H3	H4
C1		1.2999	1.0802	1.0802
C2	1.2999		2.0644	2.0644
H3	1.0802	2.0644		1.8707
H4	1.0802	2.0644	1.8707

All results from a given calculation for CCH₂ (vinylidene)

using model chemistry: HF/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	-11.980595
Energy at 298.15K	-11.980686
HF Energy	-11.980595
Nuclear repulsion energy	12.452181

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3233	2921	13.34
2	A₁	1579	1426	0.04
3	A₁	1369	1236	8.98
4	B₁	825	745	41.72
5	B₂	3325	3003	16.05
6	B₂	1075	972	1.10

Atom	y (Å)	z (Å)
C1	0.000	-0.500
C2	0.000	0.853
H3	0.926	-1.060
H4	-0.926	-1.060

	C1	C2	H3	H4
C1		1.3524	1.0818	1.0818
C2	1.3524		2.1247	2.1247
H3	1.0818	2.1247		1.8510
H4	1.0818	2.1247	1.8510

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C2	C1	H3	120.019		C2	C1	H4	120.019
H3	C1	H4	119.962

Number	Element	Mulliken
1	C	-0.510
2	C	0.033
3	H	0.238
4	H	0.238

	x	y	z	Total
	0.000	0.000	-2.364	2.364
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CCH2 (vinylidene)

using model chemistry: HF/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)