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	hartrees
Energy at 0K	-152.406335
Energy at 298.15K
HF Energy	-152.406335
Nuclear repulsion energy	60.748426

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	3346	3346	1.52	99.45	0.19	0.32
2	A₁	1784	1784	3.74	98.96	0.08	0.15
3	A₁	1028	1028	12.37	5.01	0.70	0.83
4	A₁	849	849	60.94	6.40	0.71	0.83
5	A₂	547	547	0.00	4.68	0.75	0.86
6	B₁	489	489	82.68	0.02	0.75	0.86
7	B₂	3273	3273	37.79	18.86	0.75	0.86
8	B₂	915	915	7.38	2.95	0.75	0.86
9	B₂	289i	289i	3.31	20.06	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.903
C2	0.640	-0.468
C3	-0.640	-0.468
H4	1.667	-0.805
H5	-1.667	-0.805

	O1	C2	C3	H4	H5
O1		1.5136	1.5136	2.3871	2.3871
C2	1.5136		1.2803	1.0806	2.3314
C3	1.5136	1.2803		2.3314	1.0806
H4	2.3871	1.0806	2.3314		3.3335
H5	2.3871	2.3314	1.0806	3.3335

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.981	O1	C2	H4	133.205
O1	C3	C2	64.981	O1	C3	H5	133.205
C2	O1	C3	50.038	C2	C3	H5	161.814
C3	C2	H4	161.814

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: B97D3/daug-cc-pVDZ

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	-0.429
2	C	0.803
3	C	0.803
4	H	-0.589
5	H	-0.589

	x	y	z	Total
	0.000	0.000	-2.325	2.325
CHELPG
AIM
ESP

<r²>	31.348
(<r²>)^1/2	5.599

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: B97D3/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)