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	hartrees
Energy at 0K	-152.475253
Energy at 298.15K
HF Energy	-152.475253
Nuclear repulsion energy	62.009258

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	3418	3418	2.95	85.07	0.19	0.31
2	A₁	1849	1849	3.28	95.69	0.08	0.15
3	A₁	1101	1101	19.23	5.99	0.71	0.83
4	A₁	913	913	59.83	5.34	0.72	0.84
5	A₂	691	691	0.00	4.95	0.75	0.86
6	B₁	568	568	84.62	0.02	0.75	0.86
7	B₂	3343	3343	52.55	15.33	0.75	0.86
8	B₂	982	982	6.60	2.29	0.75	0.86
9	B₂	259	259	2.97	15.74	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.881
C2	0.629	-0.456
C3	-0.629	-0.456
H4	1.644	-0.786
H5	-1.644	-0.786

	O1	C2	C3	H4	H5
O1		1.4778	1.4778	2.3414	2.3414
C2	1.4778		1.2580	1.0676	2.2972
C3	1.4778	1.2580		2.2972	1.0676
H4	2.3414	1.0676	2.2972		3.2890
H5	2.3414	2.2972	1.0676	3.2890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.810	O1	C2	H4	133.157
O1	C3	C2	64.810	O1	C3	H5	133.157
C2	O1	C3	50.379	C2	C3	H5	162.032
C3	C2	H4	162.032

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: B1B95/daug-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	-0.766
2	C	-0.732
3	C	-0.732
4	H	1.115
5	H	1.115

	x	y	z	Total
	0.000	0.000	-2.313	2.313
CHELPG
AIM
ESP

<r²>	30.390
(<r²>)^1/2	5.513

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: B1B95/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)