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	hartrees
Energy at 0K	-152.542742
Energy at 298.15K
HF Energy	-152.542742
Nuclear repulsion energy	61.429354

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	3389	3389	2.67	91.01	0.19	0.32
2	A₁	1818	1818	3.61	95.48	0.08	0.15
3	A₁	1072	1072	12.39	5.12	0.67	0.80
4	A₁	892	892	61.71	5.94	0.74	0.85
5	A₂	656	656	0.00	4.93	0.75	0.86
6	B₁	563	563	85.50	0.02	0.75	0.86
7	B₂	3316	3316	48.21	17.26	0.75	0.86
8	B₂	964	964	7.62	2.46	0.75	0.86
9	B₂	81	81	3.02	16.76	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.894
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		1.4979	1.4979	2.3611	2.3611
C2	1.4979		1.2632	1.0705	2.3051
C3	1.4979	1.2632		2.3051	1.0705
H4	2.3611	1.0705	2.3051		3.2992
H5	2.3611	2.3051	1.0705	3.2992

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	65.061	O1	C2	H4	132.958
O1	C3	C2	65.061	O1	C3	H5	132.958
C2	O1	C3	49.878	C2	C3	H5	161.982
C3	C2	H4	161.982

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: TPSSh/daug-cc-pVTZ

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	-0.884
2	C	-0.126
3	C	-0.126
4	H	0.568
5	H	0.568

	x	y	z	Total
	0.000	0.000	-2.327	2.327
CHELPG
AIM
ESP

<r²>	30.803
(<r²>)^1/2	5.550

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: TPSSh/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)