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	hartrees
Energy at 0K	-152.366726
Energy at 298.15K
HF Energy	-152.366726
Nuclear repulsion energy	61.841057

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	3413	3280	2.57	84.27	0.20	0.34
2	A₁	1849	1777	1.77	69.22	0.16	0.27
3	A₁	1098	1055	11.88	6.82	0.46	0.63
4	A₁	909	874	56.62	6.33	0.69	0.81
5	A₂	671	645	0.00	3.81	0.75	0.86
6	B₁	557	535	86.61	0.28	0.75	0.86
7	B₂	3336	3207	50.91	16.82	0.75	0.86
8	B₂	976	938	6.91	2.50	0.75	0.86
9	B₂	151	145	4.92	13.34	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.885
C2	0.630	-0.458
C3	-0.630	-0.458
H4	1.647	-0.790
H5	-1.647	-0.790

	O1	C2	C3	H4	H5
O1		1.4831	1.4831	2.3490	2.3490
C2	1.4831		1.2591	1.0703	2.3007
C3	1.4831	1.2591		2.3007	1.0703
H4	2.3490	1.0703	2.3007		3.2941
H5	2.3490	2.3007	1.0703	3.2941

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.882	O1	C2	H4	133.189
O1	C3	C2	64.882	O1	C3	H5	133.189
C2	O1	C3	50.237	C2	C3	H5	161.929
C3	C2	H4	161.929

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: HSEh1PBE/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	-0.318
2	C	0.019
3	C	0.019
4	H	0.140
5	H	0.140

	x	y	z	Total
	0.000	0.000	-2.335	2.335
CHELPG
AIM
ESP

<r²>	30.347
(<r²>)^1/2	5.509

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)