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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	-77.223146
Energy at 298.15K	-77.222847
Nuclear repulsion energy	23.763482

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3159	3022	39.35
2	A₁	1723	1649	83.94
3	A₁	1238	1185	24.13
4	B₁	755	722	100.79
5	B₂	3236	3096	16.41
6	B₂	353	338	1.97

Atom	y (Å)	z (Å)
C1	0.000	-0.479
C2	0.000	0.825
H3	0.936	-1.038
H4	-0.936	-1.038

	C1	C2	H3	H4
C1		1.3036	1.0907	1.0907
C2	1.3036		2.0851	2.0851
H3	1.0907	2.0851		1.8727
H4	1.0907	2.0851	1.8727

All results from a given calculation for CCH₂ (vinylidene)

using model chemistry: B3PW91/6-31G*

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	-77.158671
Energy at 298.15K	-77.158736
HF Energy	-77.158671
Nuclear repulsion energy	23.559191

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3070	2937	4.89
2	A₁	1614	1544	4.36
3	A₁	1421	1359	1.74
4	B₁	781	747	12.86
5	B₂	3140	3004	9.43
6	B₂	1006	963	4.15

Atom	y (Å)	z (Å)
C1	0.000	-0.483
C2	0.000	0.834
H3	0.934	-1.054
H4	-0.934	-1.054

	C1	C2	H3	H4
C1		1.3174	1.0947	1.0947
C2	1.3174		2.1066	2.1066
H3	1.0947	2.1066		1.8682
H4	1.0947	2.1066	1.8682

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C2	C1	H3	120.853		C2	C1	H4	120.853
H3	C1	H4	118.293

Number	Element	Mulliken
1	C	-0.498
2	C	0.022
3	H	0.238
4	H	0.238

	x	y	z	Total
	0.000	0.000	-2.301	2.301
CHELPG
AIM
ESP

<r²>	17.131
(<r²>)^1/2	4.139

All results from a given calculation for CCH2 (vinylidene)

using model chemistry: B3PW91/6-31G*

States and conformations

State 1 (1A1)

State 2 (3B2)

All results from a given calculation for CCH₂ (vinylidene)

State 1 (¹A₁)

State 2 (³B₂)