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	hartrees
Energy at 0K	-152.489304
Energy at 298.15K
HF Energy	-152.489304
Nuclear repulsion energy	61.953919

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	3411	3411	3.38	80.93	0.18	0.31
2	A₁	1858	1858	3.62	95.36	0.08	0.16
3	A₁	1098	1098	17.67	6.09	0.63	0.77
4	A₁	911	911	64.20	5.71	0.74	0.85
5	A₂	712	712	0.00	5.44	0.75	0.86
6	B₁	568	568	89.36	0.06	0.75	0.86
7	B₂	3336	3336	55.10	15.06	0.75	0.86
8	B₂	993	993	6.95	2.15	0.75	0.86
9	B₂	233	233	3.15	15.87	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.883
C2	0.628	-0.457
C3	-0.628	-0.457
H4	1.644	-0.790
H5	-1.644	-0.790

	O1	C2	C3	H4	H5
O1		1.4806	1.4806	2.3461	2.3461
C2	1.4806		1.2561	1.0690	2.2962
C3	1.4806	1.2561		2.2962	1.0690
H4	2.3461	1.0690	2.2962		3.2876
H5	2.3461	2.2962	1.0690	3.2876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.900	O1	C2	H4	133.258
O1	C3	C2	64.900	O1	C3	H5	133.258
C2	O1	C3	50.200	C2	C3	H5	161.842
C3	C2	H4	161.842

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: wB97X-D/aug-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	-0.666
2	C	-0.081
3	C	-0.081
4	H	0.414
5	H	0.414

	x	y	z	Total
	0.000	0.000	-2.361	2.361
CHELPG
AIM
ESP

<r²>	30.400
(<r²>)^1/2	5.514

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: wB97X-D/aug-cc-pVQZ

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)