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	hartrees
Energy at 0K	-152.291492
Energy at 298.15K
HF Energy	-152.291492
Nuclear repulsion energy	61.596270

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	3443	3281	1.64	86.31	0.19	0.33
2	A₁	1868	1781	0.67	51.49	0.21	0.35
3	A₁	1121	1068	9.17	6.31	0.42	0.59
4	A₁	911	868	45.61	7.11	0.61	0.75
5	A₂	587	559	0.00	1.78	0.75	0.86
6	B₁	540	515	82.79	0.65	0.75	0.86
7	B₂	3368	3210	38.60	16.62	0.75	0.86
8	B₂	960	915	5.70	3.74	0.75	0.86
9	B₂	39	37	3.82	12.69	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.887
C2	0.633	-0.460
C3	-0.633	-0.460
H4	1.655	-0.790
H5	-1.655	-0.790

	O1	C2	C3	H4	H5
O1		1.4881	1.4881	2.3565	2.3565
C2	1.4881		1.2659	1.0745	2.3121
C3	1.4881	1.2659		2.3121	1.0745
H4	2.3565	1.0745	2.3121		3.3108
H5	2.3565	2.3121	1.0745	3.3108

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.827	O1	C2	H4	133.076
O1	C3	C2	64.827	O1	C3	H5	133.076
C2	O1	C3	50.345	C2	C3	H5	162.097
C3	C2	H4	162.097

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: PBE1PBE/6-31G**

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	-0.479
2	C	0.016
3	C	0.016
4	H	0.224
5	H	0.224

	x	y	z	Total
	0.000	0.000	-2.498	2.498
CHELPG
AIM
ESP

<r²>	30.309
(<r²>)^1/2	5.505

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)