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	hartrees
Energy at 0K	-151.623650
Energy at 298.15K
HF Energy	-151.623650
Nuclear repulsion energy	62.636605

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	3576	3248	2.13	59.12	0.22	0.36
2	A₁	1978	1797	0.99	86.36	0.18	0.31
3	A₁	1167	1061	13.74	7.08	0.61	0.76
4	A₁	999	907	76.59	10.12	0.69	0.82
5	A₂	821	746	0.00	9.17	0.75	0.86
6	B₁	692	629	101.09	0.31	0.75	0.86
7	B₂	3492	3172	60.84	13.97	0.75	0.86
8	B₂	1096	996	3.82	2.13	0.75	0.86
9	B₂	441	401	7.20	12.21	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.872
C2	0.621	-0.453
C3	-0.621	-0.453
H4	1.634	-0.768
H5	-1.634	-0.768

	O1	C2	C3	H4	H5
O1		1.4635	1.4635	2.3151	2.3151
C2	1.4635		1.2426	1.0609	2.2776
C3	1.4635	1.2426		2.2776	1.0609
H4	2.3151	1.0609	2.2776		3.2689
H5	2.3151	2.2776	1.0609	3.2689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.878	O1	C2	H4	132.376
O1	C3	C2	64.878	O1	C3	H5	132.376
C2	O1	C3	50.245	C2	C3	H5	162.746
C3	C2	H4	162.746

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: HF/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	-0.423
2	C	0.082
3	C	0.082
4	H	0.129
5	H	0.129

	x	y	z	Total
	0.000	0.000	-2.700	2.700
CHELPG
AIM
ESP

<r²>	29.846
(<r²>)^1/2	5.463

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: HF/6-311G**

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)