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	hartrees
Energy at 0K	-152.387358
Energy at 298.15K
HF Energy	-152.387358
Nuclear repulsion energy	59.684593

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	3467	3467	1.89	88.43	0.16	0.28
2	A₁	1802	1802	1.51	65.64	0.20	0.33
3	A₁	1006	1006	0.07	6.25	0.42	0.59
4	A₁	868	868	51.73	10.79	0.49	0.65
5	A₂	735	735	0.00	8.79	0.75	0.86
6	B₁	621	621	145.62	0.10	0.75	0.86
7	B₂	3391	3391	51.59	20.84	0.75	0.86
8	B₂	963	963	10.60	1.54	0.75	0.86
9	B₂	223	223	3.04	18.91	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.937
C2	0.642	-0.486
C3	-0.642	-0.486
H4	1.656	-0.832
H5	-1.656	-0.832

	O1	C2	C3	H4	H5
O1		1.5616	1.5616	2.4231	2.4231
C2	1.5616		1.2840	1.0709	2.3234
C3	1.5616	1.2840		2.3234	1.0709
H4	2.4231	1.0709	2.3234		3.3111
H5	2.4231	2.3234	1.0709	3.3111

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	65.727	O1	C2	H4	133.106
O1	C3	C2	65.727	O1	C3	H5	133.106
C2	O1	C3	48.547	C2	C3	H5	161.168
C3	C2	H4	161.168

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: wB97X-D/LANL2DZ

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	-0.398
2	C	-0.069
3	C	-0.069
4	H	0.268
5	H	0.268

	x	y	z	Total
	0.000	0.000	-3.064	3.064
CHELPG
AIM
ESP

<r²>	31.859
(<r²>)^1/2	5.644

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: wB97X-D/LANL2DZ

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)