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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	-76.784910
Energy at 298.15K	-76.784829
Nuclear repulsion energy	24.040055

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3274	2974	26.66
2	A₁	1825	1658	69.29
3	A₁	1348	1225	17.29
4	B₁	908	825	91.48
5	B₂	3365	3057	7.70
6	B₂	527	479	12.22

Atom	y (Å)	z (Å)
C1	0.000	-0.476
C2	0.000	0.813
H3	0.936	-1.012
H4	-0.936	-1.012

	C1	C2	H3	H4
C1		1.2896	1.0783	1.0783
C2	1.2896		2.0514	2.0514
H3	1.0783	2.0514		1.8712
H4	1.0783	2.0514	1.8712

All results from a given calculation for CCH₂ (vinylidene)

using model chemistry: HF/6-311G**

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	-76.752965
Energy at 298.15K	-76.753070
HF Energy	-76.752965
Nuclear repulsion energy	23.391428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3213	2919	9.79
2	A₁	1578	1434	0.05
3	A₁	1396	1269	10.40
4	B₁	859	781	39.21
5	B₂	3297	2995	10.87
6	B₂	1077	979	0.73

Atom	y (Å)	z (Å)
C1	0.000	-0.494
C2	0.000	0.846
H3	0.924	-1.054
H4	-0.924	-1.054

	C1	C2	H3	H4
C1		1.3398	1.0800	1.0800
C2	1.3398		2.1122	2.1122
H3	1.0800	2.1122		1.8471
H4	1.0800	2.1122	1.8471

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C2	C1	H3	119.810		C2	C1	H4	119.810
H3	C1	H4	120.380

Number	Element	Mulliken
1	C	-0.330
2	C	0.001
3	H	0.165
4	H	0.165

	x	y	z	Total
	0.000	0.000	-2.296	2.296
CHELPG
AIM
ESP

<r²>	17.277
(<r²>)^1/2	4.157

All results from a given calculation for CCH2 (vinylidene)

using model chemistry: HF/6-311G**

States and conformations

State 1 (1A1)

State 2 (3B2)

All results from a given calculation for CCH₂ (vinylidene)

State 1 (¹A₁)

State 2 (³B₂)