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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	-77.215759
Energy at 298.15K	-77.215419
Nuclear repulsion energy	23.806975

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3165	3005	42.03
2	A₁	1733	1645	84.45
3	A₁	1233	1170	24.17
4	B₁	749	711	98.88
5	B₂	3244	3079	16.98
6	B₂	319	303	1.91

Atom	y (Å)	z (Å)
C1	0.000	-0.478
C2	0.000	0.823
H3	0.935	-1.036
H4	-0.935	-1.036

	C1	C2	H3	H4
C1		1.3010	1.0893	1.0893
C2	1.3010		2.0811	2.0811
H3	1.0893	2.0811		1.8708
H4	1.0893	2.0811	1.8708

All results from a given calculation for CCH₂ (vinylidene)

using model chemistry: B1B95/6-31G*

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	-77.144569
Energy at 298.15K	-77.144627
HF Energy	-77.144569
Nuclear repulsion energy	23.610336

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3086	2930	3.57
2	A₁	1622	1540	5.07
3	A₁	1420	1348	1.20
4	B₁	763	724	10.29
5	B₂	3161	3001	7.75
6	B₂	1005	954	4.09

Atom	y (Å)	z (Å)
C1	0.000	-0.482
C2	0.000	0.832
H3	0.933	-1.050
H4	-0.933	-1.050

	C1	C2	H3	H4
C1		1.3147	1.0922	1.0922
C2	1.3147		2.1008	2.1008
H3	1.0922	2.1008		1.8665
H4	1.0922	2.1008	1.8665

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C2	C1	H3	120.822		C2	C1	H4	120.822
H3	C1	H4	118.357

Number	Element	Mulliken
1	C	-0.485
2	C	0.024
3	H	0.231
4	H	0.231

	x	y	z	Total
	0.000	0.000	-2.260	2.260
CHELPG
AIM
ESP

<r²>	17.083
(<r²>)^1/2	4.133

All results from a given calculation for CCH2 (vinylidene)

using model chemistry: B1B95/6-31G*

States and conformations

State 1 (1A1)

State 2 (3B2)

All results from a given calculation for CCH₂ (vinylidene)

State 1 (¹A₁)

State 2 (³B₂)