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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	-77.224701
Energy at 298.15K	-77.224197
Nuclear repulsion energy	23.756925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3143	3021	50.00
2	A₁	1730	1663	88.08
3	A₁	1166	1121	28.75
4	B₁	716	689	79.20
5	B₂	3238	3113	28.36
6	B₂	204	196	3.25

Atom	y (Å)	z (Å)
C1	0.000	-0.479
C2	0.000	0.823
H3	0.947	-1.031
H4	-0.947	-1.031

	C1	C2	H3	H4
C1		1.3021	1.0956	1.0956
C2	1.3021		2.0815	2.0815
H3	1.0956	2.0815		1.8931
H4	1.0956	2.0815	1.8931

All results from a given calculation for CCH₂ (vinylidene)

using model chemistry: B1B95/cc-pVDZ

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	-77.151973
Energy at 298.15K	-77.152021
HF Energy	-77.151973
Nuclear repulsion energy	23.531798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3063	2944	2.12
2	A₁	1613	1550	5.47
3	A₁	1363	1310	2.07
4	B₁	745	716	6.09
5	B₂	3153	3031	2.93
6	B₂	972	934	3.27

Atom	y (Å)	z (Å)
C1	0.000	-0.484
C2	0.000	0.834
H3	0.943	-1.049
H4	-0.943	-1.049

	C1	C2	H3	H4
C1		1.3179	1.0987	1.0987
C2	1.3179		2.1052	2.1052
H3	1.0987	2.1052		1.8850
H4	1.0987	2.1052	1.8850

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C2	C1	H3	120.235		C2	C1	H4	120.235
H3	C1	H4	119.529

Number	Element	Mulliken
1	C	-0.107
2	C	-0.091
3	H	0.099
4	H	0.099

	x	y	z	Total
	0.000	0.000	-2.341	2.341
CHELPG
AIM
ESP

<r²>	17.263
(<r²>)^1/2	4.155

All results from a given calculation for CCH2 (vinylidene)

using model chemistry: B1B95/cc-pVDZ

States and conformations

State 1 (1A1)

State 2 (3B2)

All results from a given calculation for CCH₂ (vinylidene)

State 1 (¹A₁)

State 2 (³B₂)