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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	-76.278245
Energy at 298.15K	-76.278050
Nuclear repulsion energy	23.341945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3363	3001	86.06
2	A₁	1738	1551	85.18
3	A₁	1360	1214	6.45
4	B₁	845	754	60.99
5	B₂	3492	3117	28.41
6	B₂	507	452	0.02

Atom	y (Å)	z (Å)
C1	0.000	-0.489
C2	0.000	0.844
H3	0.936	-1.064
H4	-0.936	-1.064

	C1	C2	H3	H4
C1		1.3333	1.0981	1.0981
C2	1.3333		2.1250	2.1250
H3	1.0981	2.1250		1.8716
H4	1.0981	2.1250	1.8716

All results from a given calculation for CCH₂ (vinylidene)

using model chemistry: B3LYP/STO-3G

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	-76.215276
Energy at 298.15K	-76.215327
HF Energy	-76.215276
Nuclear repulsion energy	23.367569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3273	2921	11.86
2	A₁	1692	1510	0.02
3	A₁	1545	1378	1.18
4	B₁	836	746	10.18
5	B₂	3400	3034	0.00
6	B₂	1087	970	2.37

Atom	y (Å)	z (Å)
C1	0.000	-0.484
C2	0.000	0.842
H3	0.935	-1.075
H4	-0.935	-1.075

	C1	C2	H3	H4
C1		1.3263	1.1057	1.1057
C2	1.3263		2.1326	2.1326
H3	1.1057	2.1326		1.8696
H4	1.1057	2.1326	1.8696

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C2	C1	H3	121.547		C2	C1	H4	121.547
H3	C1	H4	116.905

Number	Element	Mulliken
1	C	-0.275
2	C	0.045
3	H	0.115
4	H	0.115

	x	y	z	Total
	0.000	0.000	-1.637	1.637
CHELPG
AIM
ESP

<r²>	16.839
(<r²>)^1/2	4.104

All results from a given calculation for CCH2 (vinylidene)

using model chemistry: B3LYP/STO-3G

States and conformations

State 1 (1A1)

State 2 (3B2)

All results from a given calculation for CCH₂ (vinylidene)

State 1 (¹A₁)

State 2 (³B₂)