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	hartrees
Energy at 0K	-152.475909
Energy at 298.15K
HF Energy	-152.475909
Nuclear repulsion energy	62.004753

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	3432	3432	2.94	86.55	0.18	0.31
2	A₁	1862	1862	2.12	76.50	0.13	0.23
3	A₁	1113	1113	17.56	7.45	0.51	0.68
4	A₁	923	923	57.76	6.17	0.70	0.82
5	A₂	722	722	0.00	3.50	0.75	0.86
6	B₁	590	590	88.40	0.16	0.75	0.86
7	B₂	3358	3358	56.77	16.42	0.75	0.86
8	B₂	987	987	6.10	2.11	0.75	0.86
9	B₂	396	396	2.50	12.90	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.880
C2	0.629	-0.456
C3	-0.629	-0.456
H4	1.648	-0.782
H5	-1.648	-0.782

	O1	C2	C3	H4	H5
O1		1.4769	1.4769	2.3405	2.3405
C2	1.4769		1.2589	1.0693	2.3006
C3	1.4769	1.2589		2.3006	1.0693
H4	2.3405	1.0693	2.3006		3.2959
H5	2.3405	2.3006	1.0693	3.2959

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.773	O1	C2	H4	132.966
O1	C3	C2	64.773	O1	C3	H5	132.966
C2	O1	C3	50.453	C2	C3	H5	162.260
C3	C2	H4	162.260

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: M06-2X/Def2TZVPP

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	-0.362
2	C	-0.077
3	C	-0.077
4	H	0.258
5	H	0.258

	x	y	z	Total
	0.000	0.000	-2.380	2.380
CHELPG
AIM
ESP

<r²>	30.345
(<r²>)^1/2	5.509

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: M06-2X/Def2TZVPP

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)