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	hartrees
Energy at 0K	-152.405715
Energy at 298.15K
HF Energy	-152.405715
Nuclear repulsion energy	60.736890

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	3348	3348	1.52	99.90	0.19	0.31
2	A₁	1785	1785	3.75	95.34	0.10	0.18
3	A₁	1029	1029	11.50	6.17	0.62	0.77
4	A₁	850	850	61.16	7.29	0.75	0.86
5	A₂	532	532	0.00	5.36	0.75	0.86
6	B₁	481	481	84.55	0.07	0.75	0.86
7	B₂	3276	3276	37.70	18.69	0.75	0.86
8	B₂	915	915	8.02	2.80	0.75	0.86
9	B₂	289i	289i	3.49	19.73	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.904
C2	0.640	-0.468
C3	-0.640	-0.468
H4	1.667	-0.806
H5	-1.667	-0.806

	O1	C2	C3	H4	H5
O1		1.5138	1.5138	2.3884	2.3884
C2	1.5138		1.2802	1.0816	2.3322
C3	1.5138	1.2802		2.3322	1.0816
H4	2.3884	1.0816	2.3322		3.3349
H5	2.3884	2.3322	1.0816	3.3349

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.985	O1	C2	H4	133.238
O1	C3	C2	64.985	O1	C3	H5	133.238
C2	O1	C3	50.030	C2	C3	H5	161.777
C3	C2	H4	161.777

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: B97D3/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	-0.588
2	C	0.650
3	C	0.650
4	H	-0.356
5	H	-0.356

	x	y	z	Total
	0.000	0.000	-2.329	2.329
CHELPG
AIM
ESP

<r²>	31.355
(<r²>)^1/2	5.600

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)