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	hartrees
Energy at 0K	-303.843099
Energy at 298.15K	-303.849716
HF Energy	-303.843099
Nuclear repulsion energy	194.692777

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3029	24.67
2	A'	3073	2949	48.85
3	A'	1515	1453	0.38
4	A'	1347	1293	0.00
5	A'	1253	1202	1.64
6	A'	1032	990	34.37
7	A'	967	927	15.69
8	A'	952	913	0.04
9	A'	867	831	0.39
10	A'	734	704	2.04
11	A'	425	408	4.71
12	A"	3140	3013	0.68
13	A"	3062	2938	24.61
14	A"	1498	1437	1.13
15	A"	1349	1294	2.86
16	A"	1230	1180	0.01
17	A"	1159	1112	0.04
18	A"	1055	1012	1.49
19	A"	773	741	45.30
20	A"	740	710	2.75
21	A"	122	117	4.72

Atom	x (Å)	y (Å)	z (Å)
O1	-0.550	-1.042	0.000
O2	0.136	-0.487	1.095
O3	0.136	-0.487	-1.095
C4	0.136	0.892	0.774
C5	0.136	0.892	-0.774
H6	1.041	1.317	1.212
H7	1.041	1.317	-1.212
H8	-0.752	1.395	1.171
H9	-0.752	1.395	-1.171

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4062	1.4062	2.1931	2.1931	3.0917	3.0917	2.7107	2.7107
O2	1.4062		2.1901	1.4160	2.3231	2.0211	3.0646	2.0821	3.0766
O3	1.4062	2.1901		2.3231	1.4160	3.0646	2.0211	3.0766	2.0821
C4	2.1931	1.4160	2.3231		1.5486	1.0904	2.2229	1.0948	2.1968
C5	2.1931	2.3231	1.4160	1.5486		2.2229	1.0904	2.1968	1.0948
H6	3.0917	2.0211	3.0646	1.0904	2.2229		2.4230	1.7944	2.9825
H7	3.0917	3.0646	2.0211	2.2229	1.0904	2.4230		2.9825	1.7944
H8	2.7107	2.0821	3.0766	1.0948	2.1968	1.7944	2.9825		2.3424
H9	2.7107	3.0766	2.0821	2.1968	1.0948	2.9825	1.7944	2.3424

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	101.989	O1	O3	C5	101.989
O2	O1	O3	102.287	O2	C4	C5	103.091
O2	C4	H6	106.765	O2	C4	H8	111.406
O3	C5	C4	103.091	O3	C5	H7	106.765
O3	C5	H9	111.406	C4	C5	H7	113.636
C4	C5	H9	111.256	C5	C4	H6	113.636
C5	C4	H8	111.256	H6	C4	H8	110.396
H7	C5	H9	110.396

All results from a given calculation for C₂H₄O₃ (1,2,3-trioxolane)

using model chemistry: PBE1PBE/6-311G**

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	O	-0.072
2	O	-0.200
3	O	-0.200
4	C	-0.046
5	C	-0.046
6	H	0.146
7	H	0.146
8	H	0.136
9	H	0.136

	x	y	z	Total
	0.331	3.498	0.000	3.513
CHELPG
AIM
ESP

	x	y	z
x	4.102	0.337	0.000
y	0.337	4.991	0.000
z	0.000	0.000	5.273

<r²>	85.764
(<r²>)^1/2	9.261

All results from a given calculation for C2H4O3 (1,2,3-trioxolane)

using model chemistry: PBE1PBE/6-311G**

States and conformations

All results from a given calculation for C₂H₄O₃ (1,2,3-trioxolane)