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	hartrees
Energy at 0K	-151.535118
Energy at 298.15K
HF Energy	-151.535118
Nuclear repulsion energy	60.398597

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	3657	3291	2.07	73.94	0.17	0.29
2	A₁	1926	1733	0.72	91.38	0.18	0.31
3	A₁	1048	943	9.82	1.02	0.58	0.74
4	A₁	858	772	48.15	21.13	0.51	0.68
5	A₂	859	773	0.00	12.85	0.75	0.86
6	B₁	753	678	146.93	0.09	0.75	0.86
7	B₂	3576	3218	69.85	18.55	0.75	0.86
8	B₂	1066	959	9.76	1.92	0.75	0.86
9	B₂	438	394	1.72	18.36	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.929
C2	0.631	-0.485
C3	-0.631	-0.485
H4	1.638	-0.805
H5	-1.638	-0.805

	O1	C2	C3	H4	H5
O1		1.5485	1.5485	2.3852	2.3852
C2	1.5485		1.2615	1.0570	2.2915
C3	1.5485	1.2615		2.2915	1.0570
H4	2.3852	1.0570	2.2915		3.2767
H5	2.3852	2.2915	1.0570	3.2767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	65.962	O1	C2	H4	131.624
O1	C3	C2	65.962	O1	C3	H5	131.624
C2	O1	C3	48.076	C2	C3	H5	162.414
C3	C2	H4	162.414

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: HF/LANL2DZ

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	-0.499
2	C	-0.009
3	C	-0.009
4	H	0.259
5	H	0.259

	x	y	z	Total
	0.000	0.000	-3.378	3.378
CHELPG
AIM
ESP

<r²>	31.627
(<r²>)^1/2	5.624

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)