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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	-77.177693
Energy at 298.15K	-77.177173
Nuclear repulsion energy	23.786345

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3049	3028	51.41
2	A₁	1669	1657	94.39
3	A₁	1151	1143	30.57
4	B₁	690	686	78.23
5	B₂	3123	3102	24.98
6	B₂	201	200	4.59

Atom	y (Å)	z (Å)
C1	0.000	-0.477
C2	0.000	0.822
H3	0.942	-1.037
H4	-0.942	-1.037

	C1	C2	H3	H4
C1		1.2992	1.0958	1.0958
C2	1.2992		2.0842	2.0842
H3	1.0958	2.0842		1.8835
H4	1.0958	2.0842	1.8835

All results from a given calculation for CCH₂ (vinylidene)

using model chemistry: PBEPBE/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	-77.108478
Energy at 298.15K	-77.108504
HF Energy	-77.108478
Nuclear repulsion energy	23.546925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2947	2926	5.26
2	A₁	1561	1550	5.94
3	A₁	1344	1334	1.65
4	B₁	703	698	2.13
5	B₂	3011	2990	5.47
6	B₂	954	948	3.38

Atom	y (Å)	z (Å)
C1	0.000	-0.482
C2	0.000	0.833
H3	0.941	-1.052
H4	-0.941	-1.052

	C1	C2	H3	H4
C1		1.3156	1.1002	1.1002
C2	1.3156		2.1071	2.1071
H3	1.1002	2.1071		1.8827
H4	1.1002	2.1071	1.8827

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C2	C1	H3	120.746		C2	C1	H4	120.746
H3	C1	H4	118.508

Number	Element	Mulliken
1	C	-0.263
2	C	-0.037
3	H	0.150
4	H	0.150

	x	y	z	Total
	0.000	0.000	-2.526	2.526
CHELPG
AIM
ESP

<r²>	17.440
(<r²>)^1/2	4.176

All results from a given calculation for CCH2 (vinylidene)

using model chemistry: PBEPBE/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)