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	hartrees
Energy at 0K	-152.419615
Energy at 298.15K
HF Energy	-152.419615
Nuclear repulsion energy	61.015392

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	3348	3300	0.96	93.33	0.21	0.35
2	A₁	1786	1760	0.99	59.85	0.19	0.32
3	A₁	1043	1028	4.51	5.41	0.48	0.65
4	A₁	858	846	53.13	8.12	0.61	0.76
5	A₂	560	552	0.00	2.90	0.75	0.86
6	B₁	502	495	85.66	0.65	0.75	0.86
7	B₂	3275	3228	32.60	19.01	0.75	0.86
8	B₂	920	907	6.67	3.13	0.75	0.86
9	B₂	367i	361i	6.67	15.85	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.901
C2	0.636	-0.468
C3	-0.636	-0.468
H4	1.658	-0.799
H5	-1.658	-0.799

	O1	C2	C3	H4	H5
O1		1.5095	1.5095	2.3749	2.3749
C2	1.5095		1.2713	1.0744	2.3170
C3	1.5095	1.2713		2.3170	1.0744
H4	2.3749	1.0744	2.3170		3.3151
H5	2.3749	2.3170	1.0744	3.3151

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	65.097	O1	C2	H4	132.884
O1	C3	C2	65.097	O1	C3	H5	132.884
C2	O1	C3	49.807	C2	C3	H5	162.019
C3	C2	H4	162.019

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: B97D3/6-311G**

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	-0.356
2	C	0.062
3	C	0.062
4	H	0.116
5	H	0.116

	x	y	z	Total
	0.000	0.000	-2.456	2.456
CHELPG
AIM
ESP

<r²>	30.830
(<r²>)^1/2	5.553

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: B97D3/6-311G**

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)