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	hartrees
Energy at 0K	-189.636311
Energy at 298.15K	-189.639172
HF Energy	-189.636311
Nuclear repulsion energy	72.980492

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3082	2966	32.39
2	A₁	1561	1503	6.56
3	A₁	1310	1261	43.80
4	A₁	819	789	1.55
5	A₂	1019	981	0.00
6	B₁	3182	3063	30.58
7	B₁	1178	1134	7.32
8	B₂	1254	1207	2.49
9	B₂	915	881	24.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.732
H2	0.928	0.000	1.309
H3	-0.928	0.000	1.309
O4	0.000	0.743	-0.438
O5	0.000	-0.743	-0.438

	C1	H2	H3	O4	O5
C1		1.0922	1.0922	1.3860	1.3860
H2	1.0922		1.8550	2.1126	2.1126
H3	1.0922	1.8550		2.1126	2.1126
O4	1.3860	2.1126	2.1126		1.4866
O5	1.3860	2.1126	2.1126	1.4866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.570	C1	O5	O4	57.570
H2	C1	H3	116.260	H2	C1	O4	116.465
H2	C1	O5	116.465	H3	C1	O4	116.465
H3	C1	O5	116.465	O4	C1	O5	64.861

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: TPSSh/6-31+G**

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	C	0.093
2	H	0.156
3	H	0.156
4	O	-0.202
5	O	-0.202

	x	y	z	Total
	0.000	0.000	2.742	2.742
CHELPG
AIM
ESP

<r²>	31.072
(<r²>)^1/2	5.574

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: TPSSh/6-31+G**

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)