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	hartrees
Energy at 0K	-188.685496
Energy at 298.15K	-188.688457
HF Energy	-188.685496
Nuclear repulsion energy	75.463794

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3240	2931	40.76
2	A₁	1689	1528	8.65
3	A₁	1476	1335	70.51
4	A₁	967	875	2.53
5	A₂	1151	1041	0.00
6	B₁	3335	3016	25.42
7	B₁	1283	1161	12.31
8	B₂	1403	1269	3.55
9	B₂	986	892	37.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.719
H2	0.916	0.000	1.286
H3	-0.916	0.000	1.286
O4	0.000	0.717	-0.430
O5	0.000	-0.717	-0.430

	C1	H2	H3	O4	O5
C1		1.0769	1.0769	1.3547	1.3547
H2	1.0769		1.8311	2.0732	2.0732
H3	1.0769	1.8311		2.0732	2.0732
O4	1.3547	2.0732	2.0732		1.4344
O5	1.3547	2.0732	2.0732	1.4344

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	58.033	C1	O5	O4	58.033
H2	C1	H3	116.466	H2	C1	O4	116.528
H2	C1	O5	116.528	H3	C1	O4	116.528
H3	C1	O5	116.528	O4	C1	O5	63.934

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: HF/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	-0.004
2	H	0.734
3	H	0.734
4	O	-0.731
5	O	-0.731

	x	y	z	Total
	0.000	0.000	2.786	2.786
CHELPG
AIM
ESP

<r²>	29.653
(<r²>)^1/2	5.445

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)