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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	-77.300451
Energy at 298.15K	-77.300155
Nuclear repulsion energy	23.975431

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3113	3016	48.50
2	A₁	1712	1659	90.03
3	A₁	1217	1179	24.11
4	B₁	759	735	76.35
5	B₂	3190	3090	19.54
6	B₂	349	338	8.52

Atom	y (Å)	z (Å)
C1	0.000	-0.474
C2	0.000	0.816
H3	0.937	-1.024
H4	-0.937	-1.024

	C1	C2	H3	H4
C1		1.2898	1.0861	1.0861
C2	1.2898		2.0644	2.0644
H3	1.0861	2.0644		1.8732
H4	1.0861	2.0644	1.8732

All results from a given calculation for CCH₂ (vinylidene)

using model chemistry: B3LYP/aug-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	-77.224591
Energy at 298.15K	-77.224649
HF Energy	-77.224591
Nuclear repulsion energy	23.706674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3019	2925	5.63
2	A₁	1582	1533	5.32
3	A₁	1399	1356	2.25
4	B₁	757	734	0.40
5	B₂	3086	2990	3.23
6	B₂	992	962	2.58

Atom	y (Å)	z (Å)
C1	0.000	-0.480
C2	0.000	0.828
H3	0.932	-1.045
H4	-0.932	-1.045

	C1	C2	H3	H4
C1		1.3082	1.0900	1.0900
C2	1.3082		2.0923	2.0923
H3	1.0900	2.0923		1.8645
H4	1.0900	2.0923	1.8645

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C2	C1	H3	120.420		C2	C1	H4	120.420
H3	C1	H4	119.161

Number	Element	Mulliken
1	C	-0.702
2	C	-0.127
3	H	0.415
4	H	0.415

	x	y	z	Total
	0.000	0.000	-2.514	2.514
CHELPG
AIM
ESP

<r²>	17.414
(<r²>)^1/2	4.173

All results from a given calculation for CCH2 (vinylidene)

using model chemistry: B3LYP/aug-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)