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	hartrees
Energy at 0K	-151.657219
Energy at 298.15K
HF Energy	-151.657219
Nuclear repulsion energy	62.844315

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	3566	3239	2.90	61.76	0.19	0.32
2	A₁	1976	1795	3.30	105.45	0.12	0.22
3	A₁	1173	1066	17.35	7.22	0.58	0.73
4	A₁	999	907	82.36	9.15	0.74	0.85
5	A₂	828	752	0.00	9.78	0.75	0.86
6	B₁	689	626	100.33	0.00	0.75	0.86
7	B₂	3485	3166	60.62	14.21	0.75	0.86
8	B₂	1110	1009	5.17	1.96	0.75	0.86
9	B₂	450	409	3.85	11.14	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.869
C2	0.619	-0.451
C3	-0.619	-0.451
H4	1.630	-0.769
H5	-1.630	-0.769

	O1	C2	C3	H4	H5
O1		1.4577	1.4577	2.3102	2.3102
C2	1.4577		1.2390	1.0592	2.2718
C3	1.4577	1.2390		2.2718	1.0592
H4	2.3102	1.0592	2.2718		3.2599
H5	2.3102	2.2718	1.0592	3.2599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.850	O1	C2	H4	132.604
O1	C3	C2	64.850	O1	C3	H5	132.604
C2	O1	C3	50.301	C2	C3	H5	162.546
C3	C2	H4	162.546

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: HF/cc-pVQZ

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	-0.454
2	C	0.070
3	C	0.070
4	H	0.157
5	H	0.157

	x	y	z	Total
	0.000	0.000	-2.534	2.534
CHELPG
AIM
ESP

<r²>	29.810
(<r²>)^1/2	5.460

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: HF/cc-pVQZ

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)