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	hartrees
Energy at 0K	-152.537305
Energy at 298.15K
HF Energy	-152.537305
Nuclear repulsion energy	61.500996

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	3393	3393	3.25	85.68	0.19	0.31
2	A₁	1829	1829	3.70	95.58	0.08	0.15
3	A₁	1060	1060	11.04	5.07	0.66	0.79
4	A₁	887	887	65.23	6.57	0.74	0.85
5	A₂	681	681	0.00	5.23	0.75	0.86
6	B₁	561	561	85.05	0.03	0.75	0.86
7	B₂	3320	3320	52.36	16.53	0.75	0.86
8	B₂	974	974	7.59	2.36	0.75	0.86
9	B₂	53i	53i	2.46	16.22	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.895
C2	0.630	-0.464
C3	-0.630	-0.464
H4	1.645	-0.797
H5	-1.645	-0.797

	O1	C2	C3	H4	H5
O1		1.4975	1.4975	2.3601	2.3601
C2	1.4975		1.2595	1.0688	2.2993
C3	1.4975	1.2595		2.2993	1.0688
H4	2.3601	1.0688	2.2993		3.2904
H5	2.3601	2.2993	1.0688	3.2904

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	65.132	O1	C2	H4	133.054
O1	C3	C2	65.132	O1	C3	H5	133.054
C2	O1	C3	49.736	C2	C3	H5	161.814
C3	C2	H4	161.814

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: B3LYPultrafine/daug-cc-pVTZ

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	-0.859
2	C	-0.477
3	C	-0.477
4	H	0.907
5	H	0.907

	x	y	z	Total
	0.000	0.000	-2.406	2.406
CHELPG
AIM
ESP

<r²>	30.854
(<r²>)^1/2	5.555

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: B3LYPultrafine/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)