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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	-77.103461
Energy at 298.15K	-77.102935
HF Energy	-76.794083
Nuclear repulsion energy	23.983505

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3194	3032	57.11
2	A₁	1708	1622	89.91
3	A₁	1224	1162	21.72
4	B₁	752	714	80.94
5	B₂	3273	3107	27.86
6	B₂	175	166	8.30

Atom	y (Å)	z (Å)
C1	0.000	-0.478
C2	0.000	0.815
H3	0.939	-1.011
H4	-0.939	-1.011

	C1	C2	H3	H4
C1		1.2937	1.0793	1.0793
C2	1.2937		2.0535	2.0535
H3	1.0793	2.0535		1.8772
H4	1.0793	2.0535	1.8772

All results from a given calculation for CCH₂ (vinylidene)

using model chemistry: MP2=FULL/cc-pVTZ

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	-77.023491
Energy at 298.15K	-77.023624
HF Energy	-76.758735
Nuclear repulsion energy	24.001294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3154	2995	2.24
2	A₁	1684	1599	2.29
3	A₁	1444	1371	6.11
4	B₁	996	946	32.12
5	B₂	3221	3058	1.48
6	B₂	1024	972	2.05

Atom	y (Å)	z (Å)
C1	0.000	-0.473
C2	0.000	0.817
H3	0.926	-1.030
H4	-0.926	-1.030

	C1	C2	H3	H4
C1		1.2903	1.0803	1.0803
C2	1.2903		2.0662	2.0662
H3	1.0803	2.0662		1.8514
H4	1.0803	2.0662	1.8514

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C2	C1	H3	119.582		C2	C1	H4	119.582
H3	C1	H4	120.836

All results from a given calculation for CCH2 (vinylidene)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

State 1 (1A1)

State 2 (3B2)

All results from a given calculation for CCH₂ (vinylidene)

State 1 (¹A₁)

State 2 (³B₂)