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	hartrees
Energy at 0K	-152.444854
Energy at 298.15K
HF Energy	-152.444854
Nuclear repulsion energy	61.207372

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	3341	3341	1.81	94.76	0.19	0.32
2	A₁	1785	1785	3.56	97.16	0.08	0.15
3	A₁	1043	1043	11.92	4.80	0.71	0.83
4	A₁	862	862	62.92	6.35	0.70	0.83
5	A₂	613	613	0.00	4.84	0.75	0.86
6	B₁	521	521	82.12	0.04	0.75	0.86
7	B₂	3271	3271	39.36	17.46	0.75	0.86
8	B₂	937	937	7.68	2.73	0.75	0.86
9	B₂	251i	251i	3.49	19.59	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.898
C2	0.634	-0.465
C3	-0.634	-0.465
H4	1.655	-0.799
H5	-1.655	-0.799

	O1	C2	C3	H4	H5
O1		1.5030	1.5030	2.3700	2.3700
C2	1.5030		1.2687	1.0736	2.3131
C3	1.5030	1.2687		2.3131	1.0736
H4	2.3700	1.0736	2.3131		3.3090
H5	2.3700	2.3131	1.0736	3.3090

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	65.037	O1	C2	H4	133.106
O1	C3	C2	65.037	O1	C3	H5	133.106
C2	O1	C3	49.926	C2	C3	H5	161.857
C3	C2	H4	161.857

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: B97D3/daug-cc-pVTZ

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	-0.850
2	C	-0.222
3	C	-0.222
4	H	0.647
5	H	0.647

	x	y	z	Total
	0.000	0.000	-2.301	2.301
CHELPG
AIM
ESP

<r²>	31.001
(<r²>)^1/2	5.568

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: B97D3/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)