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	hartrees
Energy at 0K	-152.452422
Energy at 298.15K
HF Energy	-152.452422
Nuclear repulsion energy	61.452756

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	3431	3288	3.05	86.33	0.18	0.31
2	A₁	1850	1772	3.60	95.18	0.09	0.17
3	A₁	1084	1039	18.24	7.42	0.65	0.79
4	A₁	902	864	60.43	5.99	0.75	0.86
5	A₂	620	594	0.00	5.76	0.75	0.86
6	B₁	532	510	89.53	0.05	0.75	0.86
7	B₂	3354	3214	55.40	15.85	0.75	0.86
8	B₂	961	921	7.31	2.34	0.75	0.86
9	B₂	167	160	3.14	16.05	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.889
C2	0.635	-0.460
C3	-0.635	-0.460
H4	1.659	-0.794
H5	-1.659	-0.794

	O1	C2	C3	H4	H5
O1		1.4910	1.4910	2.3629	2.3629
C2	1.4910		1.2699	1.0767	2.3178
C3	1.4910	1.2699		2.3178	1.0767
H4	2.3629	1.0767	2.3178		3.3172
H5	2.3629	2.3178	1.0767	3.3172

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.794	O1	C2	H4	133.272
O1	C3	C2	64.794	O1	C3	H5	133.272
C2	O1	C3	50.411	C2	C3	H5	161.934
C3	C2	H4	161.934

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: mPW1PW91/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	-0.617
2	C	0.577
3	C	0.577
4	H	-0.268
5	H	-0.268

	x	y	z	Total
	0.000	0.000	-2.342	2.342
CHELPG
AIM
ESP

<r²>	30.800
(<r²>)^1/2	5.550

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)