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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	-77.262643
Energy at 298.15K	-77.262275
Nuclear repulsion energy	23.974968

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3143	3014	50.03
2	A₁	1728	1657	90.63
3	A₁	1210	1160	26.60
4	B₁	753	722	80.23
5	B₂	3226	3094	22.64
6	B₂	288	276	6.50

Atom	y (Å)	z (Å)
C1	0.000	-0.475
C2	0.000	0.815
H3	0.938	-1.022
H4	-0.938	-1.022

	C1	C2	H3	H4
C1		1.2900	1.0860	1.0860
C2	1.2900		2.0630	2.0630
H3	1.0860	2.0630		1.8759
H4	1.0860	2.0630	1.8759

All results from a given calculation for CCH₂ (vinylidene)

using model chemistry: mPW1PW91/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	-77.197016
Energy at 298.15K	-77.197099
HF Energy	-77.197016
Nuclear repulsion energy	23.718242

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3057	2932	4.74
2	A₁	1607	1541	3.57
3	A₁	1401	1344	3.40
4	B₁	824	790	13.88
5	B₂	3131	3003	4.14
6	B₂	993	952	2.54

Atom	y (Å)	z (Å)
C1	0.000	-0.480
C2	0.000	0.828
H3	0.932	-1.044
H4	-0.932	-1.044

	C1	C2	H3	H4
C1		1.3075	1.0896	1.0896
C2	1.3075		2.0911	2.0911
H3	1.0896	2.0911		1.8640
H4	1.0896	2.0911	1.8640

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C2	C1	H3	120.269		C2	C1	H4	120.269
H3	C1	H4	119.463

Number	Element	Mulliken
1	C	-0.260
2	C	-0.037
3	H	0.149
4	H	0.149

	x	y	z	Total
	0.000	0.000	-2.471	2.471
CHELPG
AIM
ESP

<r²>	17.224
(<r²>)^1/2	4.150

All results from a given calculation for CCH2 (vinylidene)

using model chemistry: mPW1PW91/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)