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	hartrees
Energy at 0K	-151.652387
Energy at 298.15K
HF Energy	-151.652387
Nuclear repulsion energy	62.804706

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	3568	3234	2.91	61.65	0.20	0.33
2	A₁	1978	1793	3.26	104.31	0.13	0.23
3	A₁	1172	1063	17.42	7.47	0.62	0.76
4	A₁	998	905	82.51	9.53	0.73	0.84
5	A₂	829	751	0.00	9.29	0.75	0.86
6	B₁	690	625	103.22	0.03	0.75	0.86
7	B₂	3487	3161	61.29	14.28	0.75	0.86
8	B₂	1109	1005	5.04	1.87	0.75	0.86
9	B₂	450	408	4.38	11.34	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.869
C2	0.620	-0.451
C3	-0.620	-0.451
H4	1.631	-0.769
H5	-1.631	-0.769

	O1	C2	C3	H4	H5
O1		1.4586	1.4586	2.3114	2.3114
C2	1.4586		1.2398	1.0598	2.2732
C3	1.4586	1.2398		2.2732	1.0598
H4	2.3114	1.0598	2.2732		3.2620
H5	2.3114	2.2732	1.0598	3.2620

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.850	O1	C2	H4	132.580
O1	C3	C2	64.850	O1	C3	H5	132.580
C2	O1	C3	50.299	C2	C3	H5	162.570
C3	C2	H4	162.570

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: HF/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	-0.438
2	C	0.017
3	C	0.017
4	H	0.203
5	H	0.203

	x	y	z	Total
	0.000	0.000	-2.561	2.561
CHELPG
AIM
ESP

<r²>	29.831
(<r²>)^1/2	5.462

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)