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	hartrees
Energy at 0K	-152.532632
Energy at 298.15K
HF Energy	-152.532632
Nuclear repulsion energy	61.556665

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	3392	3280	3.26	82.87	0.19	0.32
2	A₁	1830	1770	3.56	88.68	0.10	0.17
3	A₁	1064	1029	10.89	6.59	0.60	0.75
4	A₁	889	860	63.54	6.99	0.75	0.86
5	A₂	680	658	0.00	6.01	0.75	0.86
6	B₁	556	538	88.13	0.10	0.75	0.86
7	B₂	3318	3209	53.12	16.49	0.75	0.86
8	B₂	974	942	7.50	2.17	0.75	0.86
9	B₂	48i	46i	2.89	15.99	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.893
C2	0.630	-0.463
C3	-0.630	-0.463
H4	1.645	-0.796
H5	-1.645	-0.796

	O1	C2	C3	H4	H5
O1		1.4952	1.4952	2.3584	2.3584
C2	1.4952		1.2593	1.0692	2.2994
C3	1.4952	1.2593		2.2994	1.0692
H4	2.3584	1.0692	2.2994		3.2910
H5	2.3584	2.2994	1.0692	3.2910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	65.094	O1	C2	H4	133.076
O1	C3	C2	65.094	O1	C3	H5	133.076
C2	O1	C3	49.812	C2	C3	H5	161.829
C3	C2	H4	161.829

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-0.554
2	C	0.039
3	C	0.039
4	H	0.238
5	H	0.238

	x	y	z	Total
	0.000	0.000	-2.425	2.425
CHELPG
AIM
ESP

<r²>	30.800
(<r²>)^1/2	5.550

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)