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	hartrees
Energy at 0K	-152.544702
Energy at 298.15K
HF Energy	-152.544702
Nuclear repulsion energy	61.423671

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	3391	3391	2.00	92.78	0.19	0.31
2	A₁	1820	1820	2.61	73.97	0.13	0.24
3	A₁	1074	1074	9.15	6.28	0.46	0.63
4	A₁	893	893	57.32	7.18	0.65	0.79
5	A₂	640	640	0.00	3.56	0.75	0.86
6	B₁	556	556	88.54	0.17	0.75	0.86
7	B₂	3319	3319	44.43	18.68	0.75	0.86
8	B₂	960	960	7.38	2.52	0.75	0.86
9	B₂	83i	83i	4.18	14.11	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.895
C2	0.632	-0.464
C3	-0.632	-0.464
H4	1.650	-0.795
H5	-1.650	-0.795

	O1	C2	C3	H4	H5
O1		1.4981	1.4981	2.3615	2.3615
C2	1.4981		1.2631	1.0705	2.3050
C3	1.4981	1.2631		2.3050	1.0705
H4	2.3615	1.0705	2.3050		3.2991
H5	2.3615	2.3050	1.0705	3.2991

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	65.067	O1	C2	H4	132.964
O1	C3	C2	65.067	O1	C3	H5	132.964
C2	O1	C3	49.866	C2	C3	H5	161.970
C3	C2	H4	161.970

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: TPSSh/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	-0.350
2	C	0.006
3	C	0.006
4	H	0.169
5	H	0.169

	x	y	z	Total
	0.000	0.000	-2.371	2.371
CHELPG
AIM
ESP

<r²>	30.674
(<r²>)^1/2	5.538

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: TPSSh/Def2TZVPP

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)