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	hartrees
Energy at 0K	-189.692868
Energy at 298.15K	-189.695734
HF Energy	-189.692868
Nuclear repulsion energy	73.386308

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3052	2951	37.35
2	A₁	1548	1497	3.46
3	A₁	1311	1267	45.57
4	A₁	823	796	1.98
5	A₂	1026	992	0.00
6	B₁	3146	3041	32.35
7	B₁	1180	1141	7.90
8	B₂	1259	1218	3.45
9	B₂	896	866	22.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.730
H2	0.926	0.000	1.303
H3	-0.926	0.000	1.303
O4	0.000	0.749	-0.437
O5	0.000	-0.749	-0.437

	C1	H2	H3	O4	O5
C1		1.0884	1.0884	1.3870	1.3870
H2	1.0884		1.8511	2.1084	2.1084
H3	1.0884	1.8511		2.1084	2.1084
O4	1.3870	2.1084	2.1084		1.4981
O5	1.3870	2.1084	2.1084	1.4981

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.312	C1	O5	O4	57.312
H2	C1	H3	116.504	H2	C1	O4	116.286
H2	C1	O5	116.286	H3	C1	O4	116.286
H3	C1	O5	116.286	O4	C1	O5	65.375

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: B3LYPultrafine/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	0.179
2	H	0.076
3	H	0.076
4	O	-0.166
5	O	-0.166

	x	y	z	Total
	0.000	0.000	2.515	2.515
CHELPG
AIM
ESP

	x	y	z
x	2.353	0.000	0.000
y	0.000	2.876	-0.005
z	0.000	-0.005	3.172

<r²>	30.747
(<r²>)^1/2	5.545

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)