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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	-77.151640
Energy at 298.15K	-77.151022
Nuclear repulsion energy	23.658350

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3071	3040	47.13
2	A₁	1661	1643	84.41
3	A₁	1152	1140	29.22
4	B₁	695	688	72.63
5	B₂	3149	3116	23.09
6	B₂	139	138	2.05

Atom	y (Å)	z (Å)
C1	0.000	-0.480
C2	0.000	0.829
H3	0.939	-1.047
H4	-0.939	-1.047

	C1	C2	H3	H4
C1		1.3083	1.0971	1.0971
C2	1.3083		2.0978	2.0978
H3	1.0971	2.0978		1.8775
H4	1.0971	2.0978	1.8775

All results from a given calculation for CCH₂ (vinylidene)

using model chemistry: PBEPBE/6-31G(2df,p)

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	-77.083743
Energy at 298.15K	-77.083747
HF Energy	-77.083743
Nuclear repulsion energy	23.459931

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2966	2935	3.18
2	A₁	1566	1550	5.53
3	A₁	1346	1332	0.88
4	B₁	663	656	1.17
5	B₂	3032	3001	6.48
6	B₂	952	943	3.01

Atom	y (Å)	z (Å)
C1	0.000	-0.484
C2	0.000	0.837
H3	0.941	-1.058
H4	-0.941	-1.058

	C1	C2	H3	H4
C1		1.3213	1.1024	1.1024
C2	1.3213		2.1161	2.1161
H3	1.1024	2.1161		1.8826
H4	1.1024	2.1161	1.8826

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C2	C1	H3	121.168		C2	C1	H4	121.168
H3	C1	H4	117.664

Number	Element	Mulliken
1	C	-0.329
2	C	-0.057
3	H	0.193
4	H	0.193

	x	y	z	Total
	0.000	0.000	-2.387	2.387
CHELPG
AIM
ESP

<r²>	17.238
(<r²>)^1/2	4.152

All results from a given calculation for CCH2 (vinylidene)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

State 1 (1A1)

State 2 (3B2)

All results from a given calculation for CCH₂ (vinylidene)

State 1 (¹A₁)

State 2 (³B₂)