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	hartrees
Energy at 0K	-152.304257
Energy at 298.15K
HF Energy	-152.304257
Nuclear repulsion energy	60.602070

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	3331	3312	1.74	105.80	0.20	0.33
2	A₁	1785	1775	0.83	56.43	0.21	0.35
3	A₁	1045	1039	5.47	5.40	0.44	0.61
4	A₁	849	844	41.99	7.69	0.65	0.78
5	A₂	561	557	0.00	0.99	0.75	0.86
6	B₁	496	493	68.43	0.98	0.75	0.86
7	B₂	3257	3238	43.69	19.91	0.75	0.86
8	B₂	893	888	6.91	4.49	0.75	0.86
9	B₂	405i	403i	7.62	15.74	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.905
C2	0.642	-0.468
C3	-0.642	-0.468
H4	1.674	-0.810
H5	-1.674	-0.810

	O1	C2	C3	H4	H5
O1		1.5158	1.5158	2.3964	2.3964
C2	1.5158		1.2832	1.0875	2.3409
C3	1.5158	1.2832		2.3409	1.0875
H4	2.3964	1.0875	2.3409		3.3485
H5	2.3964	2.3409	1.0875	3.3485

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.958	O1	C2	H4	133.329
O1	C3	C2	64.958	O1	C3	H5	133.329
C2	O1	C3	50.084	C2	C3	H5	161.712
C3	C2	H4	161.712

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: PBEPBEultrafine/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	-0.298
2	C	0.133
3	C	0.133
4	H	0.016
5	H	0.016

	x	y	z	Total
	0.000	0.000	-2.281	2.281
CHELPG
AIM
ESP

<r²>	31.074
(<r²>)^1/2	5.574

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)