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	hartrees
Energy at 0K	-151.570982
Energy at 298.15K
HF Energy	-151.570982
Nuclear repulsion energy	59.681760

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	3448	3291	4.46	76.31	0.17	0.30
2	A₁	1812	1730	0.84	41.16	0.24	0.39
3	A₁	1030	984	2.63	4.30	0.47	0.64
4	A₁	862	823	23.43	7.85	0.52	0.68
5	A₂	697	666	0.00	3.82	0.75	0.86
6	B₁	613	585	122.99	0.78	0.75	0.86
7	B₂	3371	3218	42.87	17.47	0.75	0.86
8	B₂	941	898	9.09	2.51	0.75	0.86
9	B₂	176	168	5.20	13.68	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.947
C2	0.635	-0.489
C3	-0.635	-0.489
H4	1.639	-0.852
H5	-1.639	-0.852

	O1	C2	C3	H4	H5
O1		1.5705	1.5705	2.4339	2.4339
C2	1.5705		1.2708	1.0675	2.3036
C3	1.5705	1.2708		2.3036	1.0675
H4	2.4339	1.0675	2.3036		3.2788
H5	2.4339	2.3036	1.0675	3.2788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	66.135	O1	C2	H4	133.729
O1	C3	C2	66.135	O1	C3	H5	133.729
C2	O1	C3	47.730	C2	C3	H5	160.137
C3	C2	H4	160.137

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: mPW1PW91/3-21G

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	-0.410
2	C	-0.062
3	C	-0.062
4	H	0.267
5	H	0.267

	x	y	z	Total
	0.000	0.000	-2.724	2.724
CHELPG
AIM
ESP

<r²>	31.779
(<r²>)^1/2	5.637

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)