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	hartrees
Energy at 0K	-189.618351
Energy at 298.15K
HF Energy	-189.356173
Nuclear repulsion energy	73.188011

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3091	3091	33.91
2	A₁	1556	1556	1.71
3	A₁	1295	1295	44.36
4	A₁	787	787	1.27
5	A₂	1036	1036	0.00
6	B₁	3191	3191	20.35
7	B₁	1184	1184	6.90
8	B₂	1275	1275	3.76
9	B₂	899	899	25.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.730
H2	0.925	0.000	1.297
H3	-0.925	0.000	1.297
O4	0.000	0.755	-0.436
O5	0.000	-0.755	-0.436

	C1	H2	H3	O4	O5
C1		1.0854	1.0854	1.3887	1.3887
H2	1.0854		1.8504	2.1045	2.1045
H3	1.0854	1.8504		2.1045	2.1045
O4	1.3887	2.1045	2.1045		1.5104
O5	1.3887	2.1045	2.1045	1.5104

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.056	C1	O5	O4	57.056
H2	C1	H3	116.953	H2	C1	O4	116.026
H2	C1	O5	116.026	H3	C1	O4	116.026
H3	C1	O5	116.026	O4	C1	O5	65.888

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pCVTZ

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	-0.188
2	H	0.417
3	H	0.417
4	O	-0.323
5	O	-0.323

	x	y	z	Total
	0.000	0.000	2.571	2.571
CHELPG
AIM
ESP

	x	y	z
x	2.821	0.000	-0.016
y	0.000	3.346	0.000
z	-0.016	0.000	3.507

<r²>	30.995
(<r²>)^1/2	5.567

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pCVTZ

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)