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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	-76.799114
Energy at 298.15K	-76.799033
Nuclear repulsion energy	24.113391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3272	2972	28.41
2	A₁	1819	1653	70.74
3	A₁	1353	1229	14.49
4	B₁	914	830	79.18
5	B₂	3361	3053	7.56
6	B₂	525	477	16.07

Atom	y (Å)	z (Å)
C1	0.000	-0.474
C2	0.000	0.811
H3	0.934	-1.009
H4	-0.934	-1.009

	C1	C2	H3	H4
C1		1.2852	1.0758	1.0758
C2	1.2852		2.0451	2.0451
H3	1.0758	2.0451		1.8675
H4	1.0758	2.0451	1.8675

All results from a given calculation for CCH₂ (vinylidene)

using model chemistry: HF/cc-pVQZ

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	-76.765399
Energy at 298.15K	-76.765510
HF Energy	-76.765399
Nuclear repulsion energy	23.488596

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3212	2918	9.80
2	A₁	1584	1439	0.05
3	A₁	1401	1273	9.66
4	B₁	879	798	38.81
5	B₂	3294	2992	7.48
6	B₂	1081	982	0.28

Atom	y (Å)	z (Å)
C1	0.000	-0.492
C2	0.000	0.842
H3	0.921	-1.050
H4	-0.921	-1.050

	C1	C2	H3	H4
C1		1.3333	1.0771	1.0771
C2	1.3333		2.1039	2.1039
H3	1.0771	2.1039		1.8425
H4	1.0771	2.1039	1.8425

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C2	C1	H3	119.777		C2	C1	H4	119.777
H3	C1	H4	120.447

Number	Element	Mulliken
1	C	-0.299
2	C	0.028
3	H	0.135
4	H	0.135

	x	y	z	Total
	0.000	0.000	-2.370	2.370
CHELPG
AIM
ESP

<r²>	17.283
(<r²>)^1/2	4.157

All results from a given calculation for CCH2 (vinylidene)

using model chemistry: HF/cc-pVQZ

States and conformations

State 1 (1A1)

State 2 (3B2)

All results from a given calculation for CCH₂ (vinylidene)

State 1 (¹A₁)

State 2 (³B₂)