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	hartrees
Energy at 0K	-152.475548
Energy at 298.15K
HF Energy	-152.475548
Nuclear repulsion energy	61.732326

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	3402	3402	2.49	85.76	0.18	0.31
2	A₁	1837	1837	2.47	74.43	0.13	0.24
3	A₁	1086	1086	12.66	6.89	0.50	0.67
4	A₁	901	901	58.45	6.45	0.68	0.81
5	A₂	665	665	0.00	4.05	0.75	0.86
6	B₁	552	552	89.56	0.14	0.75	0.86
7	B₂	3329	3329	50.88	16.74	0.75	0.86
8	B₂	968	968	6.86	2.31	0.75	0.86
9	B₂	90	90	4.39	14.16	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.887
C2	0.630	-0.459
C3	-0.630	-0.459
H4	1.648	-0.791
H5	-1.648	-0.791

	O1	C2	C3	H4	H5
O1		1.4867	1.4867	2.3524	2.3524
C2	1.4867		1.2605	1.0707	2.3025
C3	1.4867	1.2605		2.3025	1.0707
H4	2.3524	1.0707	2.3025		3.2964
H5	2.3524	2.3025	1.0707	3.2964

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.916	O1	C2	H4	133.144
O1	C3	C2	64.916	O1	C3	H5	133.144
C2	O1	C3	50.167	C2	C3	H5	161.940
C3	C2	H4	161.940

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: B3PW91/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	-0.362
2	C	-0.044
3	C	-0.044
4	H	0.224
5	H	0.224

	x	y	z	Total
	0.000	0.000	-2.370	2.370
CHELPG
AIM
ESP

<r²>	30.462
(<r²>)^1/2	5.519

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: B3PW91/Def2TZVPP

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)