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	hartrees
Energy at 0K	-187.076064
Energy at 298.15K	-187.078910
Nuclear repulsion energy	71.545849

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3318	2916	1.78
2	A₁	1658	1457	0.12
3	A₁	1442	1268	0.99
4	A₁	1104	970	0.27
5	A₂	1013	890	0.00
6	B₁	3470	3050	3.01
7	B₁	1153	1014	6.96
8	B₂	1222	1074	8.58
9	B₂	1000	879	1.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.788
H2	0.936	0.000	1.384
H3	-0.936	0.000	1.384
O4	0.000	0.737	-0.468
O5	0.000	-0.737	-0.468

	C1	H2	H3	O4	O5
C1		1.1095	1.1095	1.4564	1.4564
H2	1.1095		1.8716	2.2022	2.2022
H3	1.1095	1.8716		2.2022	2.2022
O4	1.4564	2.2022	2.2022		1.4744
O5	1.4564	2.2022	2.2022	1.4744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	59.591	C1	O5	O4	59.591
H2	C1	H3	115.007	H2	C1	O4	117.603
H2	C1	O5	117.603	H3	C1	O4	117.603
H3	C1	O5	117.603	O4	C1	O5	60.819

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: mPW1PW91/STO-3G

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	-0.009
2	H	0.100
3	H	0.100
4	O	-0.095
5	O	-0.095

	x	y	z	Total
	0.000	0.000	1.661	1.661
CHELPG
AIM
ESP

<r²>	30.941
(<r²>)^1/2	5.562

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: mPW1PW91/STO-3G

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)