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	hartrees
Energy at 0K	-152.471493
Energy at 298.15K
HF Energy	-152.471493
Nuclear repulsion energy	61.964471

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	3277	3.15	82.87	0.21	0.34
2	A₁	1863	1779	1.45	70.78	0.15	0.27
3	A₁	1113	1063	15.02	7.02	0.46	0.63
4	A₁	921	880	56.55	6.37	0.70	0.82
5	A₂	715	683	0.00	3.36	0.75	0.86
6	B₁	587	561	85.43	0.31	0.75	0.86
7	B₂	3354	3203	57.47	16.30	0.75	0.86
8	B₂	987	943	5.85	2.36	0.75	0.86
9	B₂	384	367	3.06	12.51	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.881
C2	0.629	-0.457
C3	-0.629	-0.457
H4	1.647	-0.784
H5	-1.647	-0.784

	O1	C2	C3	H4	H5
O1		1.4789	1.4789	2.3422	2.3422
C2	1.4789		1.2586	1.0689	2.2996
C3	1.4789	1.2586		2.2996	1.0689
H4	2.3422	1.0689	2.2996		3.2938
H5	2.3422	2.2996	1.0689	3.2938

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.818	O1	C2	H4	132.997
O1	C3	C2	64.818	O1	C3	H5	132.997
C2	O1	C3	50.364	C2	C3	H5	162.186
C3	C2	H4	162.186

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: M06-2X/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	-0.322
2	C	0.019
3	C	0.019
4	H	0.142
5	H	0.142

	x	y	z	Total
	0.000	0.000	-2.385	2.385
CHELPG
AIM
ESP

<r²>	30.314
(<r²>)^1/2	5.506

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: M06-2X/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)