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	hartrees
Energy at 0K	-152.495040
Energy at 298.15K
HF Energy	-152.495040
Nuclear repulsion energy	61.042610

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	3402	3301	3.18	89.76	0.18	0.31
2	A₁	1827	1773	3.53	94.74	0.10	0.18
3	A₁	1048	1017	11.57	6.64	0.60	0.75
4	A₁	878	852	63.19	7.54	0.75	0.86
5	A₂	603	585	0.00	5.70	0.75	0.86
6	B₁	521	505	87.65	0.06	0.75	0.86
7	B₂	3327	3229	55.25	17.33	0.75	0.86
8	B₂	950	922	8.06	2.55	0.75	0.86
9	B₂	128i	124i	2.62	16.49	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.900
C2	0.636	-0.466
C3	-0.636	-0.466
H4	1.660	-0.803
H5	-1.660	-0.803

	O1	C2	C3	H4	H5
O1		1.5067	1.5067	2.3779	2.3779
C2	1.5067		1.2719	1.0778	2.3203
C3	1.5067	1.2719		2.3203	1.0778
H4	2.3779	1.0778	2.3203		3.3194
H5	2.3779	2.3203	1.0778	3.3194

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	65.035	O1	C2	H4	133.185
O1	C3	C2	65.035	O1	C3	H5	133.185
C2	O1	C3	49.930	C2	C3	H5	161.781
C3	C2	H4	161.781

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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	-0.583
2	C	0.690
3	C	0.690
4	H	-0.399
5	H	-0.399

	x	y	z	Total
	0.000	0.000	-2.409	2.409
CHELPG
AIM
ESP

<r²>	31.194
(<r²>)^1/2	5.585

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)