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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	-76.795257
Energy at 298.15K	-76.795175
HF Energy	-76.795257
Nuclear repulsion energy	24.097545

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3273	2961	29.07
2	A₁	1817	1644	71.07
3	A₁	1354	1225	14.32
4	B₁	913	826	80.30
5	B₂	3361	3040	7.42
6	B₂	527	477	16.70

Atom	y (Å)	z (Å)
C1	0.000	-0.475
C2	0.000	0.811
H3	0.934	-1.010
H4	-0.934	-1.010

	C1	C2	H3	H4
C1		1.2862	1.0762	1.0762
C2	1.2862		2.0468	2.0468
H3	1.0762	2.0468		1.8674
H4	1.0762	2.0468	1.8674

All results from a given calculation for CCH₂ (vinylidene)

using model chemistry: HF/daug-cc-pVTZ

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	-76.761307
Energy at 298.15K	-76.761415
HF Energy	-76.761307
Nuclear repulsion energy	23.474472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3213	2906	9.69
2	A₁	1584	1433	0.05
3	A₁	1401	1267	9.42
4	B₁	878	794	39.65
5	B₂	3293	2979	6.85
6	B₂	1080	977	0.26

Atom	y (Å)	z (Å)
C1	0.000	-0.492
C2	0.000	0.842
H3	0.921	-1.051
H4	-0.921	-1.051

	C1	C2	H3	H4
C1		1.3342	1.0776	1.0776
C2	1.3342		2.1056	2.1056
H3	1.0776	2.1056		1.8423
H4	1.0776	2.1056	1.8423

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C2	C1	H3	119.822		C2	C1	H4	119.822
H3	C1	H4	120.355

Number	Element	Mulliken
1	C	-0.734
2	C	-0.670
3	H	0.702
4	H	0.702

	x	y	z	Total
	0.000	0.000	-2.379	2.379
CHELPG
AIM
ESP

<r²>	17.329
(<r²>)^1/2	4.163

All results from a given calculation for CCH2 (vinylidene)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

State 1 (1A1)

State 2 (3B2)

All results from a given calculation for CCH₂ (vinylidene)

State 1 (¹A₁)

State 2 (³B₂)