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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	-77.228552
Energy at 298.15K	-77.228182
Nuclear repulsion energy	23.600864

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3059	3036	36.36
2	A₁	1658	1645	81.07
3	A₁	1191	1181	22.64
4	B₁	705	699	82.76
5	B₂	3130	3106	13.42
6	B₂	311	308	2.02

Atom	y (Å)	z (Å)
C1	0.000	-0.482
C2	0.000	0.831
H3	0.940	-1.048
H4	-0.940	-1.048

	C1	C2	H3	H4
C1		1.3128	1.0974	1.0974
C2	1.3128		2.1013	2.1013
H3	1.0974	2.1013		1.8797
H4	1.0974	2.1013	1.8797

All results from a given calculation for CCH₂ (vinylidene)

using model chemistry: BLYP/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	-77.154642
Energy at 298.15K	-77.154495
HF Energy	-77.154642
Nuclear repulsion energy	23.391062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2945	2923	4.59
2	A₁	1545	1533	8.21
3	A₁	1369	1358	0.32
4	B₁	438	435	17.06
5	B₂	3006	2983	12.07
6	B₂	969	962	4.12

Atom	y (Å)	z (Å)
C1	0.000	-0.487
C2	0.000	0.840
H3	0.942	-1.060
H4	-0.942	-1.060

	C1	C2	H3	H4
C1		1.3267	1.1031	1.1031
C2	1.3267		2.1209	2.1209
H3	1.1031	2.1209		1.8847
H4	1.1031	2.1209	1.8847

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C2	C1	H3	121.083		C2	C1	H4	121.083
H3	C1	H4	117.834

Number	Element	Mulliken
1	C	-0.294
2	C	-0.019
3	H	0.157
4	H	0.157

	x	y	z	Total
	0.000	0.000	-2.279	2.279
CHELPG
AIM
ESP

<r²>	17.285
(<r²>)^1/2	4.158

All results from a given calculation for CCH2 (vinylidene)

using model chemistry: BLYP/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)