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	hartrees
Energy at 0K	-152.371727
Energy at 298.15K
HF Energy	-152.371727
Nuclear repulsion energy	61.890691

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	3410	3410	3.20	83.16	0.18	0.31
2	A₁	1847	1847	3.49	97.35	0.08	0.15
3	A₁	1095	1095	18.73	6.00	0.71	0.83
4	A₁	911	911	62.16	5.41	0.71	0.83
5	A₂	687	687	0.00	5.33	0.75	0.86
6	B₁	564	564	86.88	0.02	0.75	0.86
7	B₂	3336	3336	55.51	15.06	0.75	0.86
8	B₂	980	980	6.95	2.29	0.75	0.86
9	B₂	213	213	3.29	15.99	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.883
C2	0.630	-0.457
C3	-0.630	-0.457
H4	1.648	-0.788
H5	-1.648	-0.788

	O1	C2	C3	H4	H5
O1		1.4809	1.4809	2.3466	2.3466
C2	1.4809		1.2594	1.0703	2.3013
C3	1.4809	1.2594		2.3013	1.0703
H4	2.3466	1.0703	2.3013		3.2956
H5	2.3466	2.3013	1.0703	3.2956

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.836	O1	C2	H4	133.141
O1	C3	C2	64.836	O1	C3	H5	133.141
C2	O1	C3	50.327	C2	C3	H5	162.022
C3	C2	H4	162.022

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: HSEh1PBE/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	-0.838
2	C	-0.444
3	C	-0.444
4	H	0.862
5	H	0.862

	x	y	z	Total
	0.000	0.000	-2.299	2.299
CHELPG
AIM
ESP

<r²>	30.506
(<r²>)^1/2	5.523

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: HSEh1PBE/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)