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	hartrees
Energy at 0K	-152.346706
Energy at 298.15K
HF Energy	-152.346706
Nuclear repulsion energy	61.720091

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	3422	3286	2.18	80.29	0.21	0.35
2	A₁	1849	1776	0.88	62.30	0.19	0.32
3	A₁	1096	1053	9.70	6.98	0.53	0.69
4	A₁	909	873	56.64	6.72	0.65	0.79
5	A₂	652	626	0.00	3.99	0.75	0.86
6	B₁	552	530	92.23	0.52	0.75	0.86
7	B₂	3345	3212	51.20	16.00	0.75	0.86
8	B₂	966	927	5.72	2.46	0.75	0.86
9	B₂	62i	60i	6.82	14.44	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.886
C2	0.631	-0.460
C3	-0.631	-0.460
H4	1.650	-0.788
H5	-1.650	-0.788

	O1	C2	C3	H4	H5
O1		1.4864	1.4864	2.3509	2.3509
C2	1.4864		1.2618	1.0711	2.3048
C3	1.4864	1.2618		2.3048	1.0711
H4	2.3509	1.0711	2.3048		3.3009
H5	2.3509	2.3048	1.0711	3.3009

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.884	O1	C2	H4	132.960
O1	C3	C2	64.884	O1	C3	H5	132.960
C2	O1	C3	50.231	C2	C3	H5	162.155
C3	C2	H4	162.155

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: HSEh1PBE/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	-0.358
2	C	0.048
3	C	0.048
4	H	0.131
5	H	0.131

	x	y	z	Total
	0.000	0.000	-2.463	2.463
CHELPG
AIM
ESP

<r²>	30.369
(<r²>)^1/2	5.511

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: HSEh1PBE/6-311G**

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)