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	hartrees
Energy at 0K	-152.427937
Energy at 298.15K
HF Energy	-152.427937
Nuclear repulsion energy	59.482095

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	3453	3322	2.97	99.20	0.18	0.30
2	A₁	1796	1728	0.58	48.14	0.22	0.36
3	A₁	999	961	0.59	3.49	0.44	0.61
4	A₁	840	808	33.16	10.52	0.48	0.64
5	A₂	655	631	0.00	2.73	0.75	0.86
6	B₁	612	589	118.15	0.71	0.75	0.86
7	B₂	3378	3250	38.13	21.87	0.75	0.86
8	B₂	927	892	9.32	2.92	0.75	0.86
9	B₂	111i	106i	2.41	14.00	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.947
C2	0.639	-0.492
C3	-0.639	-0.492
H4	1.652	-0.837
H5	-1.652	-0.837

	O1	C2	C3	H4	H5
O1		1.5744	1.5744	2.4311	2.4311
C2	1.5744		1.2790	1.0695	2.3172
C3	1.5744	1.2790		2.3172	1.0695
H4	2.4311	1.0695	2.3172		3.3037
H5	2.4311	2.3172	1.0695	3.3037

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	66.035	O1	C2	H4	132.787
O1	C3	C2	66.035	O1	C3	H5	132.787
C2	O1	C3	47.930	C2	C3	H5	161.178
C3	C2	H4	161.178

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: TPSSh/6-31G

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	-0.472
2	C	0.006
3	C	0.006
4	H	0.230
5	H	0.230

	x	y	z	Total
	0.000	0.000	-2.950	2.950
CHELPG
AIM
ESP

<r²>	31.942
(<r²>)^1/2	5.652

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: TPSSh/6-31G

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)