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	hartrees
Energy at 0K	-76.953369
Energy at 298.15K	-76.955024
HF Energy	-76.953369
Nuclear repulsion energy	28.676121

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3417	3099	2.40
2	A'	3364	3051	7.17
3	A'	3285	2980	2.88
4	A'	1798	1631	2.90
5	A'	1560	1415	7.17
6	A'	1240	1125	9.70
7	A'	863	783	15.98
8	A"	1100	998	80.97
9	A"	1003	910	38.95

Atom	x (Å)	y (Å)
C1	0.050	0.719
C2	0.050	-0.582
H3	-0.703	1.477
H4	-0.864	-1.151
H5	0.964	-1.147

	C1	C2	H3	H4	H5
C1		1.3013	1.0688	2.0818	2.0776
C2	1.3013		2.1927	1.0769	1.0741
H3	1.0688	2.1927		2.6330	3.1087
H4	2.0818	1.0769	2.6330		1.8282
H5	2.0776	1.0741	3.1087	1.8282

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	121.889		C1	C2	H5	121.706
C2	C1	H3	135.160		H4	C2	H5	116.405

All results from a given calculation for C₂H₃ (vinyl)

using model chemistry: ROHF/3-21G

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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Number	Element	Mulliken
1	C	-0.185
2	C	-0.506
3	H	0.234
4	H	0.225
5	H	0.233

	x	y	z	Total
	-0.612	-0.203	0.000	0.645
CHELPG
AIM
ESP

<r²>	20.151
(<r²>)^1/2	4.489

All results from a given calculation for C2H3 (vinyl)

using model chemistry: ROHF/3-21G

States and conformations

All results from a given calculation for C₂H₃ (vinyl)