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	hartrees
Energy at 0K	-150.439176
Energy at 298.15K
HF Energy	-150.439176
Nuclear repulsion energy	60.070550

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	3619	3619	16.88	50.56	0.22	0.36
2	A₁	1919	1919	0.03	24.26	0.20	0.34
3	A₁	1264	1264	0.28	2.90	0.31	0.47
4	A₁	960	960	2.68	7.71	0.71	0.83
5	A₂	779	779	0.00	0.22	0.75	0.86
6	B₁	614	614	49.26	0.78	0.75	0.86
7	B₂	3520	3520	149.16	17.44	0.75	0.86
8	B₂	1024	1024	10.53	2.71	0.75	0.86
9	B₂	584	584	3.56	10.30	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.924
C2	0.645	-0.467
C3	-0.645	-0.467
H4	1.647	-0.897
H5	-1.647	-0.897

	O1	C2	C3	H4	H5
O1		1.5327	1.5327	2.4550	2.4550
C2	1.5327		1.2897	1.0906	2.3320
C3	1.5327	1.2897		2.3320	1.0906
H4	2.4550	1.0906	2.3320		3.2943
H5	2.4550	2.3320	1.0906	3.2943

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	65.118	O1	C2	H4	138.103
O1	C3	C2	65.118	O1	C3	H5	138.103
C2	O1	C3	49.763	C2	C3	H5	156.778
C3	C2	H4	156.778

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: wB97X-D/STO-3G

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	-0.153
2	C	-0.046
3	C	-0.046
4	H	0.122
5	H	0.122

	x	y	z	Total
	0.000	0.000	-1.576	1.576
CHELPG
AIM
ESP

<r²>	30.755
(<r²>)^1/2	5.546

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: wB97X-D/STO-3G

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)