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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	-12.000030
Energy at 298.15K	-11.999958
Nuclear repulsion energy	12.583414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3328	2989	10.50
2	A₁	1848	1660	54.81
3	A₁	1362	1223	12.41
4	B₁	901	809	111.20
5	B₂	3421	3072	0.09
6	B₂	553	496	13.42

Atom	y (Å)	z (Å)
C1	0.000	-0.492
C2	0.000	0.836
H3	0.941	-1.033
H4	-0.941	-1.033

	C1	C2	H3	H4
C1		1.3279	1.0848	1.0848
C2	1.3279		2.0919	2.0919
H3	1.0848	2.0919		1.8810
H4	1.0848	2.0919	1.8810

All results from a given calculation for CCH₂ (vinylidene)

using model chemistry: HF/CEP-31G*

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	-11.971196
Energy at 298.15K	-11.971264
HF Energy	-11.971196
Nuclear repulsion energy	12.277763

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3282	2947	16.32
2	A₁	1583	1421	0.83
3	A₁	1391	1249	8.01
4	B₁	772	693	56.92
5	B₂	3378	3033	21.06
6	B₂	1061	952	0.72

Atom	y (Å)	z (Å)
C1	0.000	-0.513
C2	0.000	0.869
H3	0.933	-1.068
H4	-0.933	-1.068

	C1	C2	H3	H4
C1		1.3823	1.0854	1.0854
C2	1.3823		2.1500	2.1500
H3	1.0854	2.1500		1.8660
H4	1.0854	2.1500	1.8660

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C2	C1	H3	119.891		C2	C1	H4	119.891
H3	C1	H4	120.218

Number	Element	Mulliken
1	C	-0.376
2	C	-0.071
3	H	0.223
4	H	0.223

	x	y	z	Total
	0.000	0.000	-2.311	2.311
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CCH2 (vinylidene)

using model chemistry: HF/CEP-31G*

States and conformations

State 1 (1A1)

State 2 (3B2)

All results from a given calculation for CCH₂ (vinylidene)

State 1 (¹A₁)

State 2 (³B₂)