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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	-76.788979
Energy at 298.15K	-76.788877
HF Energy	-76.788979
Nuclear repulsion energy	23.754896

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3167	2999	51.05
2	A₁	1705	1615	83.40
3	A₁	1297	1228	27.62
4	B₁	874	827	145.17
5	B₂	3240	3069	26.94
6	B₂	522	495	0.24

Atom	y (Å)	z (Å)
C1	0.000	-0.479
C2	0.000	0.826
H3	0.932	-1.041
H4	-0.932	-1.041

	C1	C2	H3	H4
C1		1.3053	1.0884	1.0884
C2	1.3053		2.0870	2.0870
H3	1.0884	2.0870		1.8643
H4	1.0884	2.0870	1.8643

All results from a given calculation for CCH₂ (vinylidene)

using model chemistry: M06-2X/3-21G*

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	-76.724080
Energy at 298.15K	-76.724081
HF Energy	-76.724080
Nuclear repulsion energy	23.585068

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3076	2914	0.29
2	A₁	1623	1537	0.81
3	A₁	1469	1391	4.78
4	B₁	612	580	45.81
5	B₂	3148	2982	3.08
6	B₂	1058	1002	5.87

Atom	y (Å)	z (Å)
C1	0.000	-0.483
C2	0.000	0.834
H3	0.931	-1.053
H4	-0.931	-1.053

	C1	C2	H3	H4
C1		1.3173	1.0910	1.0910
C2	1.3173		2.1038	2.1038
H3	1.0910	2.1038		1.8610
H4	1.0910	2.1038	1.8610

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C2	C1	H3	121.083		C2	C1	H4	121.083
H3	C1	H4	117.834

Number	Element	Mulliken
1	C	-0.625
2	C	0.067
3	H	0.279
4	H	0.279

	x	y	z	Total
	0.000	0.000	-2.219	2.219
CHELPG
AIM
ESP

<r²>	17.309
(<r²>)^1/2	4.160

All results from a given calculation for CCH2 (vinylidene)

using model chemistry: M06-2X/3-21G*

States and conformations

State 1 (1A1)

State 2 (3B2)

All results from a given calculation for CCH₂ (vinylidene)

State 1 (¹A₁)

State 2 (³B₂)