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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	-77.259483
Energy at 298.15K	-77.259198
HF Energy	-77.259483
Nuclear repulsion energy	23.985591

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3145	3009	48.92
2	A₁	1729	1654	92.75
3	A₁	1226	1173	23.90
4	B₁	766	733	79.72
5	B₂	3232	3092	19.23
6	B₂	354	339	9.18

Atom	y (Å)	z (Å)
C1	0.000	-0.475
C2	0.000	0.815
H3	0.939	-1.020
H4	-0.939	-1.020

	C1	C2	H3	H4
C1		1.2894	1.0858	1.0858
C2	1.2894		2.0610	2.0610
H3	1.0858	2.0610		1.8779
H4	1.0858	2.0610	1.8779

All results from a given calculation for CCH₂ (vinylidene)

using model chemistry: wB97X-D/aug-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	-77.186126
Energy at 298.15K	-77.186206
HF Energy	-77.186126
Nuclear repulsion energy	23.687375

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3064	2931	4.66
2	A₁	1592	1523	2.68
3	A₁	1406	1345	3.27
4	B₁	810	775	10.77
5	B₂	3145	3009	2.53
6	B₂	1001	957	2.21

Atom	y (Å)	z (Å)
C1	0.000	-0.482
C2	0.000	0.829
H3	0.935	-1.040
H4	-0.935	-1.040

	C1	C2	H3	H4
C1		1.3107	1.0892	1.0892
C2	1.3107		2.0899	2.0899
H3	1.0892	2.0899		1.8706
H4	1.0892	2.0899	1.8706

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C2	C1	H3	120.145		C2	C1	H4	120.145
H3	C1	H4	119.711

Number	Element	Mulliken
1	C	-0.479
2	C	-0.297
3	H	0.388
4	H	0.388

	x	y	z	Total
	0.000	0.000	-2.513	2.513
CHELPG
AIM
ESP

<r²>	17.314
(<r²>)^1/2	4.161

All results from a given calculation for CCH2 (vinylidene)

using model chemistry: wB97X-D/aug-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)