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	hartrees
Energy at 0K	-152.408850
Energy at 298.15K
HF Energy	-152.408850
Nuclear repulsion energy	61.691521

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	3446	3290	1.47	88.35	0.20	0.33
2	A₁	1869	1785	0.61	51.01	0.21	0.35
3	A₁	1123	1072	9.30	6.22	0.41	0.58
4	A₁	912	870	44.11	7.25	0.61	0.75
5	A₂	595	568	0.00	1.41	0.75	0.86
6	B₁	544	520	78.80	0.68	0.75	0.86
7	B₂	3371	3218	36.51	16.97	0.75	0.86
8	B₂	961	918	5.35	3.88	0.75	0.86
9	B₂	143	137	3.48	12.47	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.885
C2	0.632	-0.459
C3	-0.632	-0.459
H4	1.653	-0.788
H5	-1.653	-0.788

	O1	C2	C3	H4	H5
O1		1.4857	1.4857	2.3523	2.3523
C2	1.4857		1.2645	1.0724	2.3087
C3	1.4857	1.2645		2.3087	1.0724
H4	2.3523	1.0724	2.3087		3.3056
H5	2.3523	2.3087	1.0724	3.3056

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.814	O1	C2	H4	133.076
O1	C3	C2	64.814	O1	C3	H5	133.076
C2	O1	C3	50.372	C2	C3	H5	162.110
C3	C2	H4	162.110

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: B1B95/6-31G**

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	-0.480
2	C	0.029
3	C	0.029
4	H	0.211
5	H	0.211

	x	y	z	Total
	0.000	0.000	-2.499	2.499
CHELPG
AIM
ESP

<r²>	30.220
(<r²>)^1/2	5.497

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: B1B95/6-31G**

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)