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	hartrees
Energy at 0K	-152.420244
Energy at 298.15K
HF Energy	-152.237529
Nuclear repulsion energy	61.369355

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	3420	3420	2.69	91.65	0.18	0.31
2	A₁	1804	1804	3.05	64.65	0.13	0.23
3	A₁	1065	1065	5.56	5.76	0.41	0.58
4	A₁	882	882	58.46	7.87	0.60	0.75
5	A₂	644	644	0.00	3.55	0.75	0.86
6	B₁	542	542	89.13	0.16	0.75	0.86
7	B₂	3351	3351	52.47	17.72	0.75	0.86
8	B₂	966	966	7.32	2.22	0.75	0.86
9	B₂	168i	168i	3.72	14.00	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.896
C2	0.632	-0.465
C3	-0.632	-0.465
H4	1.647	-0.797
H5	-1.647	-0.797

	O1	C2	C3	H4	H5
O1		1.5008	1.5008	2.3621	2.3621
C2	1.5008		1.2641	1.0677	2.3029
C3	1.5008	1.2641		2.3029	1.0677
H4	2.3621	1.0677	2.3029		3.2935
H5	2.3621	2.3029	1.0677	3.2935

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	65.094	O1	C2	H4	133.032
O1	C3	C2	65.094	O1	C3	H5	133.032
C2	O1	C3	49.811	C2	C3	H5	161.874
C3	C2	H4	161.874

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: B2PLYP/Def2TZVPP

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	-0.378
2	C	-0.040
3	C	-0.040
4	H	0.229
5	H	0.229

	x	y	z	Total
	0.000	0.000	-2.444	2.444
CHELPG
AIM
ESP

<r²>	30.817
(<r²>)^1/2	5.551

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)