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	hartrees
Energy at 0K	-152.390450
Energy at 298.15K
HF Energy	-152.390450
Nuclear repulsion energy	60.907408

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	3359	3302	1.56	95.92	0.22	0.36
2	A₁	1792	1761	2.77	86.50	0.11	0.20
3	A₁	1043	1025	10.67	8.05	0.73	0.84
4	A₁	857	842	61.25	8.49	0.75	0.86
5	A₂	548	539	0.00	8.26	0.75	0.86
6	B₁	504	496	96.95	0.03	0.75	0.86
7	B₂	3289	3233	38.82	18.65	0.75	0.86
8	B₂	918	902	6.88	2.33	0.75	0.86
9	B₂	315i	310i	4.94	24.40	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.900
C2	0.639	-0.467
C3	-0.639	-0.467
H4	1.664	-0.796
H5	-1.664	-0.796

	O1	C2	C3	H4	H5
O1		1.5096	1.5096	2.3768	2.3768
C2	1.5096		1.2778	1.0770	2.3266
C3	1.5096	1.2778		2.3266	1.0770
H4	2.3768	1.0770	2.3266		3.3287
H5	2.3768	2.3266	1.0770	3.3287

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.962	O1	C2	H4	132.827
O1	C3	C2	64.962	O1	C3	H5	132.827
C2	O1	C3	50.075	C2	C3	H5	162.211
C3	C2	H4	162.211

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: B97D3/6-31+G**

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	-0.360
2	C	-0.008
3	C	-0.008
4	H	0.188
5	H	0.188

	x	y	z	Total
	0.000	0.000	-2.580	2.580
CHELPG
AIM
ESP

<r²>	31.211
(<r²>)^1/2	5.587

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: B97D3/6-31+G**

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)