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	hartrees
Energy at 0K	-152.437155
Energy at 298.15K
HF Energy	-152.437155
Nuclear repulsion energy	61.593297

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	3433	3433	4.06	88.38	0.18	0.31
2	A₁	1860	1860	2.57	95.49	0.08	0.15
3	A₁	1098	1098	19.81	6.70	0.67	0.80
4	A₁	911	911	59.21	4.98	0.75	0.85
5	A₂	664	664	0.00	4.10	0.75	0.86
6	B₁	561	561	87.82	0.00	0.75	0.86
7	B₂	3357	3357	70.98	15.93	0.75	0.86
8	B₂	968	968	5.83	2.08	0.75	0.86
9	B₂	372	372	1.90	14.10	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.884
C2	0.635	-0.458
C3	-0.635	-0.458
H4	1.660	-0.787
H5	-1.660	-0.787

	O1	C2	C3	H4	H5
O1		1.4852	1.4852	2.3556	2.3556
C2	1.4852		1.2705	1.0760	2.3184
C3	1.4852	1.2705		2.3184	1.0760
H4	2.3556	1.0760	2.3184		3.3193
H5	2.3556	2.3184	1.0760	3.3193

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.677	O1	C2	H4	133.132
O1	C3	C2	64.677	O1	C3	H5	133.132
C2	O1	C3	50.646	C2	C3	H5	162.191
C3	C2	H4	162.191

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: M06-2X/daug-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	-0.383
2	C	0.749
3	C	0.749
4	H	-0.558
5	H	-0.558

	x	y	z	Total
	0.000	0.000	-2.332	2.332
CHELPG
AIM
ESP

<r²>	30.731
(<r²>)^1/2	5.544

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: M06-2X/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)