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	hartrees
Energy at 0K	-28.268094
Energy at 298.15K
HF Energy	-28.268094
Nuclear repulsion energy	31.109437

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	3380	3294	1.36	97.06	0.20	0.33
2	A₁	1743	1699	0.96	69.77	0.16	0.27
3	A₁	971	946	0.68	4.31	0.47	0.64
4	A₁	832	810	47.35	13.15	0.47	0.64
5	A₂	650	633	0.00	3.93	0.75	0.86
6	B₁	608	593	136.56	0.45	0.75	0.86
7	B₂	3299	3215	42.45	24.21	0.75	0.86
8	B₂	908	885	11.11	2.28	0.75	0.86
9	B₂	38	37	1.49	16.10	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.952
C2	0.644	-0.496
C3	-0.644	-0.496
H4	1.664	-0.833
H5	-1.664	-0.833

	O1	C2	C3	H4	H5
O1		1.5854	1.5854	2.4408	2.4408
C2	1.5854		1.2887	1.0738	2.3327
C3	1.5854	1.2887		2.3327	1.0738
H4	2.4408	1.0738	2.3327		3.3276
H5	2.4408	2.3327	1.0738	3.3276

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	66.020	O1	C2	H4	132.287
O1	C3	C2	66.020	O1	C3	H5	132.287
C2	O1	C3	47.960	C2	C3	H5	161.693
C3	C2	H4	161.693

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: B3LYP/CEP-121G

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	-0.379
2	C	-0.063
3	C	-0.063
4	H	0.253
5	H	0.253

	x	y	z	Total
	0.000	0.000	-3.011	3.011
CHELPG
AIM
ESP

<r²>	27.962
(<r²>)^1/2	5.288

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)