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	hartrees
Energy at 0K	-189.575075
Energy at 298.15K
HF Energy	-189.350630
Nuclear repulsion energy	73.275797

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	3095	2957	35.98	118.53	0.11	0.19
2	A₁	1565	1495	2.79	3.07	0.72	0.83
3	A₁	1303	1245	41.96	16.03	0.17	0.29
4	A₁	795	760	1.55	5.77	0.50	0.67
5	A₂	1035	989	0.00	7.18	0.75	0.86
6	B₁	3189	3047	29.45	55.78	0.75	0.86
7	B₁	1191	1138	7.78	1.47	0.75	0.86
8	B₂	1275	1218	3.16	1.15	0.75	0.86
9	B₂	906	865	22.10	5.64	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.729
H2	0.923	0.000	1.298
H3	-0.923	0.000	1.298
O4	0.000	0.754	-0.435
O5	0.000	-0.754	-0.435

	C1	H2	H3	O4	O5
C1		1.0847	1.0847	1.3869	1.3869
H2	1.0847		1.8467	2.1036	2.1036
H3	1.0847	1.8467		2.1036	2.1036
O4	1.3869	2.1036	2.1036		1.5081
O5	1.3869	2.1036	2.1036	1.5081

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.065	C1	O5	O4	57.065
H2	C1	H3	116.707	H2	C1	O4	116.127
H2	C1	O5	116.127	H3	C1	O4	116.127
H3	C1	O5	116.127	O4	C1	O5	65.871

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: B2PLYP=FULLultrafine/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	C	0.146
2	H	0.087
3	H	0.087
4	O	-0.160
5	O	-0.160

	x	y	z	Total
	0.000	0.000	2.525	2.525
CHELPG
AIM
ESP

<r²>	30.802
(<r²>)^1/2	5.550

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)