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	hartrees
Energy at 0K	-152.505753
Energy at 298.15K
HF Energy	-152.505753
Nuclear repulsion energy	60.998748

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	3399	3399	2.31	97.51	0.19	0.32
2	A₁	1818	1818	3.82	97.80	0.08	0.15
3	A₁	1059	1059	13.20	5.40	0.68	0.81
4	A₁	883	883	59.71	5.96	0.73	0.84
5	A₂	597	597	0.00	4.72	0.75	0.86
6	B₁	538	538	85.86	0.02	0.75	0.86
7	B₂	3323	3323	46.01	19.00	0.75	0.86
8	B₂	944	944	7.37	2.76	0.75	0.86
9	B₂	92i	92i	2.82	17.03	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.900
C2	0.637	-0.467
C3	-0.637	-0.467
H4	1.661	-0.799
H5	-1.661	-0.799

	O1	C2	C3	H4	H5
O1		1.5076	1.5076	2.3763	2.3763
C2	1.5076		1.2745	1.0768	2.3225
C3	1.5076	1.2745		2.3225	1.0768
H4	2.3763	1.0768	2.3225		3.3226
H5	2.3763	2.3225	1.0768	3.3226

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.996	O1	C2	H4	133.008
O1	C3	C2	64.996	O1	C3	H5	133.008
C2	O1	C3	50.008	C2	C3	H5	161.996
C3	C2	H4	161.996

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: TPSSh/daug-cc-pVDZ

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	-0.457
2	C	0.699
3	C	0.699
4	H	-0.471
5	H	-0.471

	x	y	z	Total
	0.000	0.000	-2.350	2.350
CHELPG
AIM
ESP

<r²>	31.119
(<r²>)^1/2	5.578

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: TPSSh/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)