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	hartrees
Energy at 0K	-152.460490
Energy at 298.15K
HF Energy	-152.460490
Nuclear repulsion energy	61.707615

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	3422	3266	0.97	79.42	0.22	0.36
2	A₁	1852	1768	0.96	61.21	0.19	0.32
3	A₁	1097	1047	10.92	7.31	0.54	0.70
4	A₁	898	857	57.17	6.23	0.63	0.77
5	A₂	592	565	0.00	4.33	0.75	0.86
6	B₁	529	505	95.54	0.49	0.75	0.86
7	B₂	3345	3193	35.45	16.52	0.75	0.86
8	B₂	944	901	5.38	2.41	0.75	0.86
9	B₂	111i	106i	5.54	13.79	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.887
C2	0.631	-0.460
C3	-0.631	-0.460
H4	1.651	-0.786
H5	-1.651	-0.786

	O1	C2	C3	H4	H5
O1		1.4873	1.4873	2.3507	2.3507
C2	1.4873		1.2611	1.0713	2.3046
C3	1.4873	1.2611		2.3046	1.0713
H4	2.3507	1.0713	2.3046		3.3018
H5	2.3507	2.3046	1.0713	3.3018

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.917	O1	C2	H4	132.817
O1	C3	C2	64.917	O1	C3	H5	132.817
C2	O1	C3	50.166	C2	C3	H5	162.266
C3	C2	H4	162.266

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: mPW1PW91/6-311G*

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	-0.362
2	C	-0.060
3	C	-0.060
4	H	0.241
5	H	0.241

	x	y	z	Total
	0.000	0.000	-2.500	2.500
CHELPG
AIM
ESP

<r²>	30.356
(<r²>)^1/2	5.510

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)