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	hartrees
Energy at 0K	-77.794503
Energy at 298.15K	-77.796015
HF Energy	-77.418498
Nuclear repulsion energy	28.375436

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3266	3266
2	A'	3191	3191
3	A'	3085	3085
4	A'	1624	1624
5	A'	1404	1404
6	A'	1077	1077
7	A'	735	735
8	A"	918	918
9	A"	820	820

Atom	x (Å)	y (Å)
C1	0.049	0.724
C2	0.049	-0.590
H3	-0.682	1.517
H4	-0.880	-1.159
H5	0.969	-1.165

	C1	C2	H3	H4	H5
C1		1.3146	1.0786	2.1002	2.1011
C2	1.3146		2.2305	1.0898	1.0842
H3	1.0786	2.2305		2.6831	3.1493
H4	2.1002	1.0898	2.6831		1.8490
H5	2.1011	1.0842	3.1493	1.8490

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	121.452		C1	C2	H5	122.014
C2	C1	H3	137.292		H4	C2	H5	116.535

All results from a given calculation for C₂H₃ (vinyl)

using model chemistry: QCISD(TQ)=FULL/6-311+G(3df,2p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C2H3 (vinyl)

using model chemistry: QCISD(TQ)=FULL/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₂H₃ (vinyl)