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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	-77.259795
Energy at 298.15K	-77.259532
Nuclear repulsion energy	23.758389

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3147	3015	36.17
2	A₁	1719	1646	79.77
3	A₁	1247	1195	21.67
4	B₁	759	727	90.89
5	B₂	3220	3084	12.99
6	B₂	386	370	2.64

Atom	y (Å)	z (Å)
C1	0.000	-0.479
C2	0.000	0.825
H3	0.936	-1.039
H4	-0.936	-1.039

	C1	C2	H3	H4
C1		1.3041	1.0906	1.0906
C2	1.3041		2.0856	2.0856
H3	1.0906	2.0856		1.8722
H4	1.0906	2.0856	1.8722

All results from a given calculation for CCH₂ (vinylidene)

using model chemistry: B3LYPultrafine/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	-77.187613
Energy at 298.15K	-77.187649
HF Energy	-77.187613
Nuclear repulsion energy	23.549642

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3050	2922	4.69
2	A₁	1602	1534	6.09
3	A₁	1423	1364	1.08
4	B₁	709	679	0.80
5	B₂	3115	2984	10.42
6	B₂	1008	965	3.76

Atom	y (Å)	z (Å)
C1	0.000	-0.483
C2	0.000	0.835
H3	0.934	-1.054
H4	-0.934	-1.054

	C1	C2	H3	H4
C1		1.3179	1.0952	1.0952
C2	1.3179		2.1075	2.1075
H3	1.0952	2.1075		1.8690
H4	1.0952	2.1075	1.8690

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C2	C1	H3	120.872		C2	C1	H4	120.872
H3	C1	H4	118.257

Number	Element	Mulliken
1	C	-0.441
2	C	0.015
3	H	0.213
4	H	0.213

	x	y	z	Total
	0.000	0.000	-2.263	2.263
CHELPG
AIM
ESP

<r²>	17.162
(<r²>)^1/2	4.143

All results from a given calculation for CCH2 (vinylidene)

using model chemistry: B3LYPultrafine/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)