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	hartrees
Energy at 0K	-151.645353
Energy at 298.15K
HF Energy	-151.645353
Nuclear repulsion energy	62.870718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3565	3239	3.72	58.02	0.22	0.36
2	A₁	1975	1794	4.67	122.11	0.09	0.17
3	A₁	1176	1068	21.79	8.02	0.71	0.83
4	A₁	1001	909	85.36	8.86	0.75	0.85
5	A₂	830	754	0.00	10.65	0.75	0.86
6	B₁	690	627	103.60	0.18	0.75	0.86
7	B₂	3484	3165	63.72	13.14	0.75	0.86
8	B₂	1110	1009	5.25	1.90	0.75	0.86
9	B₂	459	417	3.26	11.77	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.867
C2	0.620	-0.450
C3	-0.620	-0.450
H4	1.631	-0.767
H5	-1.631	-0.767

	O1	C2	C3	H4	H5
O1		1.4559	1.4559	2.3093	2.3093
C2	1.4559		1.2399	1.0600	2.2736
C3	1.4559	1.2399		2.2736	1.0600
H4	2.3093	1.0600	2.2736		3.2628
H5	2.3093	2.2736	1.0600	3.2628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.798	O1	C2	H4	132.607
O1	C3	C2	64.798	O1	C3	H5	132.607
C2	O1	C3	50.404	C2	C3	H5	162.595
C3	C2	H4	162.595

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: HF/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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Number	Element	Mulliken
1	O	-0.673
2	C	0.102
3	C	0.102
4	H	0.235
5	H	0.235

	x	y	z	Total
	0.000	0.000	-2.517	2.517
CHELPG
AIM
ESP

<r²>	29.876
(<r²>)^1/2	5.466

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)