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	hartrees
Energy at 0K	-189.572357
Energy at 298.15K
HF Energy	-189.354560
Nuclear repulsion energy	73.135328

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3091	3091	34.06
2	A₁	1555	1555	1.75
3	A₁	1293	1293	44.09
4	A₁	787	787	1.28
5	A₂	1035	1035	0.00
6	B₁	3189	3189	20.57
7	B₁	1182	1182	7.00
8	B₂	1273	1273	3.64
9	B₂	897	897	25.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.730
H2	0.926	0.000	1.298
H3	-0.926	0.000	1.298
O4	0.000	0.756	-0.436
O5	0.000	-0.756	-0.436

	C1	H2	H3	O4	O5
C1		1.0857	1.0857	1.3898	1.3898
H2	1.0857		1.8513	2.1057	2.1057
H3	1.0857	1.8513		2.1057	2.1057
O4	1.3898	2.1057	2.1057		1.5116
O5	1.3898	2.1057	2.1057	1.5116

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.055	C1	O5	O4	57.055
H2	C1	H3	116.982	H2	C1	O4	116.014
H2	C1	O5	116.014	H3	C1	O4	116.014
H3	C1	O5	116.014	O4	C1	O5	65.891

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	-0.034
2	H	0.624
3	H	0.624
4	O	-0.607
5	O	-0.607

	x	y	z	Total
	0.000	0.000	2.568	2.568
CHELPG
AIM
ESP

	x	y	z
x	2.860	0.000	-0.016
y	0.000	3.389	0.000
z	-0.016	0.000	3.529

<r²>	31.030
(<r²>)^1/2	5.570

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: B2PLYP/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)