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	hartrees
Energy at 0K	-152.461691
Energy at 298.15K
HF Energy	-152.461691
Nuclear repulsion energy	60.253461

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	3316	3316	2.44	103.25	0.18	0.31
2	A₁	1762	1762	3.64	94.05	0.08	0.15
3	A₁	999	999	7.91	4.40	0.64	0.78
4	A₁	830	830	59.29	6.76	0.74	0.85
5	A₂	551	551	0.00	3.87	0.75	0.86
6	B₁	483	483	81.47	0.01	0.75	0.86
7	B₂	3243	3243	45.31	20.52	0.75	0.86
8	B₂	904	904	8.43	3.06	0.75	0.86
9	B₂	317i	317i	2.57	19.91	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.917
C2	0.641	-0.475
C3	-0.641	-0.475
H4	1.669	-0.818
H5	-1.669	-0.818

	O1	C2	C3	H4	H5
O1		1.5327	1.5327	2.4073	2.4073
C2	1.5327		1.2827	1.0832	2.3355
C3	1.5327	1.2827		2.3355	1.0832
H4	2.4073	1.0832	2.3355		3.3377
H5	2.4073	2.3355	1.0832	3.3377

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	65.264	O1	C2	H4	133.193
O1	C3	C2	65.264	O1	C3	H5	133.193
C2	O1	C3	49.473	C2	C3	H5	161.543
C3	C2	H4	161.543

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: BLYP/daug-cc-pVDZ

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	-0.406
2	C	0.996
3	C	0.996
4	H	-0.793
5	H	-0.793

	x	y	z	Total
	0.000	0.000	-2.407	2.407
CHELPG
AIM
ESP

<r²>	31.853
(<r²>)^1/2	5.644

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: BLYP/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)