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	hartrees
Energy at 0K	-152.134446
Energy at 298.15K
HF Energy	-151.614017
Nuclear repulsion energy	61.118608

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	3434	3252	1.56	94.51	0.22	0.37
2	A₁	1772	1678	1.66	30.28	0.17	0.29
3	A₁	1094	1036	3.12	5.80	0.40	0.57
4	A₁	882	835	52.54	6.39	0.47	0.64
5	A₂	479	454	0.00	1.65	0.75	0.86
6	B₁	472	447	97.85	0.53	0.75	0.86
7	B₂	3363	3185	42.72	16.07	0.75	0.86
8	B₂	920	871	5.88	2.01	0.75	0.86
9	B₂	147i	139i	2.27	14.42	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.896
C2	0.638	-0.465
C3	-0.638	-0.465
H4	1.659	-0.792
H5	-1.659	-0.792

	O1	C2	C3	H4	H5
O1		1.5034	1.5034	2.3667	2.3667
C2	1.5034		1.2759	1.0720	2.3201
C3	1.5034	1.2759		2.3201	1.0720
H4	2.3667	1.0720	2.3201		3.3181
H5	2.3667	2.3201	1.0720	3.3181

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.891	O1	C2	H4	132.837
O1	C3	C2	64.891	O1	C3	H5	132.837
C2	O1	C3	50.217	C2	C3	H5	162.271
C3	C2	H4	162.271

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: MP2=FULL/6-311G*

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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All results from a given calculation for C2H2O (Oxirene)

using model chemistry: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)