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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	-77.221503
Energy at 298.15K	-77.217188
HF Energy	-77.266586
Nuclear repulsion energy	23.829894

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3137	3027	41.31
2	A₁	1707	1647	78.01
3	A₁	1215	1173	24.10
4	B₁	759	733	69.22
5	B₂	3214	3102	17.08
6	B₂	300	290	3.90

Atom	y (Å)	z (Å)
C1	0.000	-0.477
C2	0.000	0.822
H3	0.935	-1.035
H4	-0.935	-1.035

	C1	C2	H3	H4
C1		1.2995	1.0885	1.0885
C2	1.2995		2.0794	2.0794
H3	1.0885	2.0794		1.8694
H4	1.0885	2.0794	1.8694

All results from a given calculation for CCH₂ (vinylidene)

using model chemistry: G4

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	-77.145427
Energy at 298.15K	-77.145519
HF Energy	-77.192514
Nuclear repulsion energy	23.605680

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3036	2929	3.53
2	A₁	1591	1535	5.58
3	A₁	1398	1349	1.15
4	B₁	715	690	0.32
5	B₂	3104	2995	6.55
6	B₂	988	954	2.19

Atom	y (Å)	z (Å)
C1	0.000	-0.482
C2	0.000	0.832
H3	0.933	-1.052
H4	-0.933	-1.052

	C1	C2	H3	H4
C1		1.3142	1.0936	1.0936
C2	1.3142		2.1028	2.1028
H3	1.0936	2.1028		1.8664
H4	1.0936	2.1028	1.8664

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C2	C1	H3	120.516		C2	C1	H4	120.516
H3	C1	H4	118.967

Number	Element	Mulliken
1	C	-0.322
2	C	-0.041
3	H	0.181
4	H	0.181

	x	y	z	Total
	0.000	0.000	-2.324	2.324
CHELPG
AIM
ESP

<r²>	17.116
(<r²>)^1/2	4.137

All results from a given calculation for CCH2 (vinylidene)

using model chemistry: G4

States and conformations

State 1 (1A1)

State 2 (3B2)

All results from a given calculation for CCH₂ (vinylidene)

State 1 (¹A₁)

State 2 (³B₂)