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	hartrees
Energy at 0K	-151.615358
Energy at 298.15K
HF Energy	-151.615358
Nuclear repulsion energy	59.366068

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	3419	3299	3.96	81.47	0.18	0.30
2	A₁	1799	1735	0.85	40.29	0.24	0.39
3	A₁	1009	974	2.88	3.18	0.46	0.63
4	A₁	844	815	19.21	8.83	0.51	0.68
5	A₂	675	652	0.00	2.86	0.75	0.86
6	B₁	597	576	110.96	0.93	0.75	0.86
7	B₂	3344	3227	37.35	19.45	0.75	0.86
8	B₂	930	897	10.35	3.24	0.75	0.86
9	B₂	83i	80i	4.04	12.92	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.957
C2	0.636	-0.494
C3	-0.636	-0.494
H4	1.639	-0.861
H5	-1.639	-0.861

	O1	C2	C3	H4	H5
O1		1.5844	1.5844	2.4480	2.4480
C2	1.5844		1.2715	1.0684	2.3043
C3	1.5844	1.2715		2.3043	1.0684
H4	2.4480	1.0684	2.3043		3.2783
H5	2.4480	2.3043	1.0684	3.2783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	66.344	O1	C2	H4	133.747
O1	C3	C2	66.344	O1	C3	H5	133.747
C2	O1	C3	47.312	C2	C3	H5	159.909
C3	C2	H4	159.909

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: B3LYP/3-21G

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	-0.394
2	C	-0.037
3	C	-0.037
4	H	0.234
5	H	0.234

	x	y	z	Total
	0.000	0.000	-2.679	2.679
CHELPG
AIM
ESP

<r²>	32.031
(<r²>)^1/2	5.660

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)