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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	-77.205325
Energy at 298.15K	-77.205183
Nuclear repulsion energy	23.652642

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3166	3032	42.57
2	A₁	1697	1625	88.22
3	A₁	1277	1223	28.38
4	B₁	836	801	141.57
5	B₂	3248	3111	14.69
6	B₂	486	465	1.07

Atom	y (Å)	z (Å)
C1	0.000	-0.482
C2	0.000	0.831
H3	0.931	-1.048
H4	-0.931	-1.048

	C1	C2	H3	H4
C1		1.3127	1.0896	1.0896
C2	1.3127		2.0971	2.0971
H3	1.0896	2.0971		1.8614
H4	1.0896	2.0971	1.8614

All results from a given calculation for CCH₂ (vinylidene)

using model chemistry: B3PW91/6-31G

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	-77.144156
Energy at 298.15K	-77.144253
HF Energy	-77.144156
Nuclear repulsion energy	23.469135

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3079	2949	3.53
2	A₁	1598	1530	2.70
3	A₁	1449	1387	2.92
4	B₁	854	818	26.79
5	B₂	3157	3023	12.66
6	B₂	1036	992	7.03

Atom	y (Å)	z (Å)
C1	0.000	-0.486
C2	0.000	0.839
H3	0.931	-1.060
H4	-0.931	-1.060

	C1	C2	H3	H4
C1		1.3254	1.0931	1.0931
C2	1.3254		2.1147	2.1147
H3	1.0931	2.1147		1.8613
H4	1.0931	2.1147	1.8613

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C2	C1	H3	121.332		C2	C1	H4	121.332
H3	C1	H4	117.335

Number	Element	Mulliken
1	C	-0.536
2	C	0.062
3	H	0.237
4	H	0.237

	x	y	z	Total
	0.000	0.000	-2.348	2.348
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CCH2 (vinylidene)

using model chemistry: B3PW91/6-31G

States and conformations

State 1 (1A1)

State 2 (3B2)

All results from a given calculation for CCH₂ (vinylidene)

State 1 (¹A₁)

State 2 (³B₂)