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	hartrees
Energy at 0K	-152.512490
Energy at 298.15K
HF Energy	-152.512490
Nuclear repulsion energy	61.229682

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	3394	3269	0.67	89.33	0.23	0.37
2	A₁	1821	1754	1.14	60.64	0.19	0.32
3	A₁	1071	1032	6.71	6.29	0.52	0.68
4	A₁	880	848	54.62	7.22	0.58	0.74
5	A₂	554	533	0.00	3.74	0.75	0.86
6	B₁	528	509	92.93	0.55	0.75	0.86
7	B₂	3319	3197	29.08	18.97	0.75	0.86
8	B₂	926	892	6.25	2.82	0.75	0.86
9	B₂	230i	222i	5.03	13.88	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.898
C2	0.633	-0.467
C3	-0.633	-0.467
H4	1.654	-0.793
H5	-1.654	-0.793

	O1	C2	C3	H4	H5
O1		1.5044	1.5044	2.3655	2.3655
C2	1.5044		1.2657	1.0723	2.3103
C3	1.5044	1.2657		2.3103	1.0723
H4	2.3655	1.0723	2.3103		3.3087
H5	2.3655	2.3103	1.0723	3.3087

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	65.122	O1	C2	H4	132.581
O1	C3	C2	65.122	O1	C3	H5	132.581
C2	O1	C3	49.755	C2	C3	H5	162.297
C3	C2	H4	162.297

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: TPSSh/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	-0.365
2	C	-0.044
3	C	-0.044
4	H	0.227
5	H	0.227

	x	y	z	Total
	0.000	0.000	-2.506	2.506
CHELPG
AIM
ESP

<r²>	30.677
(<r²>)^1/2	5.539

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: TPSSh/6-311G*

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)