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	hartrees
Energy at 0K	-152.481441
Energy at 298.15K
HF Energy	-152.481441
Nuclear repulsion energy	61.898016

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	3415	3262	3.00	80.72	0.18	0.30
2	A₁	1859	1776	2.42	78.34	0.13	0.24
3	A₁	1098	1049	13.78	7.10	0.52	0.68
4	A₁	909	868	60.95	6.76	0.69	0.82
5	A₂	703	671	0.00	4.84	0.75	0.86
6	B₁	566	540	92.31	0.10	0.75	0.86
7	B₂	3340	3191	55.41	15.86	0.75	0.86
8	B₂	986	942	6.62	2.10	0.75	0.86
9	B₂	204	195	4.53	14.47	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.884
C2	0.628	-0.458
C3	-0.628	-0.458
H4	1.645	-0.791
H5	-1.645	-0.791

	O1	C2	C3	H4	H5
O1		1.4822	1.4822	2.3479	2.3479
C2	1.4822		1.2569	1.0697	2.2978
C3	1.4822	1.2569		2.2978	1.0697
H4	2.3479	1.0697	2.2978		3.2901
H5	2.3479	2.2978	1.0697	3.2901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.912	O1	C2	H4	133.224
O1	C3	C2	64.912	O1	C3	H5	133.224
C2	O1	C3	50.177	C2	C3	H5	161.864
C3	C2	H4	161.864

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: wB97X-D/Def2TZVPP

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	-0.391
2	C	-0.033
3	C	-0.033
4	H	0.228
5	H	0.228

	x	y	z	Total
	0.000	0.000	-2.419	2.419
CHELPG
AIM
ESP

<r²>	30.344
(<r²>)^1/2	5.509

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)