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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	-77.257275
Energy at 298.15K	-77.257018
HF Energy	-77.257275
Nuclear repulsion energy	23.964080

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3148	3007	49.31
2	A₁	1738	1660	91.70
3	A₁	1230	1174	27.48
4	B₁	782	746	104.64
5	B₂	3236	3090	22.60
6	B₂	376	359	5.21

Atom	y (Å)	z (Å)
C1	0.000	-0.475
C2	0.000	0.815
H3	0.940	-1.022
H4	-0.940	-1.022

	C1	C2	H3	H4
C1		1.2900	1.0876	1.0876
C2	1.2900		2.0639	2.0639
H3	1.0876	2.0639		1.8793
H4	1.0876	2.0639	1.8793

All results from a given calculation for CCH₂ (vinylidene)

using model chemistry: wB97X-D/TZVP

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	-77.184732
Energy at 298.15K	-77.184814
HF Energy	-77.184732
Nuclear repulsion energy	23.662423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3067	2929	3.82
2	A₁	1599	1527	2.71
3	A₁	1409	1346	3.08
4	B₁	819	783	13.61
5	B₂	3149	3008	3.20
6	B₂	1005	959	4.99

Atom	y (Å)	z (Å)
C1	0.000	-0.482
C2	0.000	0.830
H3	0.936	-1.043
H4	-0.936	-1.043

	C1	C2	H3	H4
C1		1.3119	1.0910	1.0910
C2	1.3119		2.0934	2.0934
H3	1.0910	2.0934		1.8721
H4	1.0910	2.0934	1.8721

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C2	C1	H3	120.231		C2	C1	H4	120.231
H3	C1	H4	119.538

Number	Element	Mulliken
1	C	-0.350
2	C	-0.042
3	H	0.196
4	H	0.196

	x	y	z	Total
	0.000	0.000	-2.497	2.497
CHELPG
AIM
ESP

<r²>	17.322
(<r²>)^1/2	4.162

All results from a given calculation for CCH2 (vinylidene)

using model chemistry: wB97X-D/TZVP

States and conformations

State 1 (1A1)

State 2 (3B2)

All results from a given calculation for CCH₂ (vinylidene)

State 1 (¹A₁)

State 2 (³B₂)