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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	-77.016225
Energy at 298.15K	-77.016039
HF Energy	-76.762635
Nuclear repulsion energy	23.647617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3173	3022	27.97
2	A₁	1700	1619	71.79
3	A₁	1281	1220	17.06
4	B₁	784	747	92.85
5	B₂	3258	3102	7.70
6	B₂	458	436	4.21

Atom	y (Å)	z (Å)
C1	0.000	-0.483
C2	0.000	0.830
H3	0.937	-1.041
H4	-0.937	-1.041

	C1	C2	H3	H4
C1		1.3133	1.0903	1.0903
C2	1.3133		2.0925	2.0925
H3	1.0903	2.0925		1.8735
H4	1.0903	2.0925	1.8735

All results from a given calculation for CCH₂ (vinylidene)

using model chemistry: QCISD/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	-76.950262
Energy at 298.15K	-76.950343
HF Energy	-76.734083
Nuclear repulsion energy	23.431431

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3102	2954	4.81
2	A₁	1595	1519	4.12
3	A₁	1447	1378	2.40
4	B₁	811	772	22.11
5	B₂	3178	3026	9.84
6	B₂	1033	984	2.28

Atom	y (Å)	z (Å)
C1	0.000	-0.488
C2	0.000	0.841
H3	0.934	-1.057
H4	-0.934	-1.057

	C1	C2	H3	H4
C1		1.3287	1.0933	1.0933
C2	1.3287		2.1147	2.1147
H3	1.0933	2.1147		1.8677
H4	1.0933	2.1147	1.8677

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C2	C1	H3	120.775		C2	C1	H4	120.775
H3	C1	H4	118.449

All results from a given calculation for CCH2 (vinylidene)

using model chemistry: QCISD/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)