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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	-77.153482
Energy at 298.15K	-77.152841
Nuclear repulsion energy	23.547965

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3056	3039	49.35
2	A₁	1669	1659	89.64
3	A₁	1119	1112	31.73
4	B₁	670	666	77.49
5	B₂	3144	3126	30.51
6	B₂	134	133	2.08

Atom	y (Å)	z (Å)
C1	0.000	-0.482
C2	0.000	0.831
H3	0.951	-1.046
H4	-0.951	-1.046

	C1	C2	H3	H4
C1		1.3131	1.1056	1.1056
C2	1.3131		2.1040	2.1040
H3	1.1056	2.1040		1.9023
H4	1.1056	2.1040	1.9023

All results from a given calculation for CCH₂ (vinylidene)

using model chemistry: PBEPBE/cc-pVDZ

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	-77.085851
Energy at 298.15K	-77.085845
HF Energy	-77.085851
Nuclear repulsion energy	23.338584

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2952	2935	2.99
2	A₁	1569	1559	6.65
3	A₁	1313	1306	1.37
4	B₁	650	646	0.78
5	B₂	3030	3013	4.95
6	B₂	939	933	3.95

Atom	y (Å)	z (Å)
C1	0.000	-0.487
C2	0.000	0.840
H3	0.952	-1.060
H4	-0.952	-1.060

	C1	C2	H3	H4
C1		1.3271	1.1107	1.1107
C2	1.3271		2.1248	2.1248
H3	1.1107	2.1248		1.9033
H4	1.1107	2.1248	1.9033

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C2	C1	H3	120.651		C2	C1	H4	120.651
H3	C1	H4	118.699

Number	Element	Mulliken
1	C	-0.091
2	C	-0.106
3	H	0.099
4	H	0.099

	x	y	z	Total
	0.000	0.000	-2.403	2.403
CHELPG
AIM
ESP

<r²>	17.467
(<r²>)^1/2	4.179

All results from a given calculation for CCH2 (vinylidene)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

State 1 (1A1)

State 2 (3B2)

All results from a given calculation for CCH₂ (vinylidene)

State 1 (¹A₁)

State 2 (³B₂)