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	hartrees
Energy at 0K	-300.134157
Energy at 298.15K	-300.140607
HF Energy	-300.134157
Nuclear repulsion energy	190.200939

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3507	3507	0.97
2	A'	3381	3381	1.49
3	A'	1667	1667	0.10
4	A'	1423	1423	0.78
5	A'	1280	1280	3.85
6	A'	1223	1223	1.74
7	A'	1089	1089	2.22
8	A'	1042	1042	0.88
9	A'	899	899	0.21
10	A'	737	737	1.90
11	A'	350	350	3.54
12	A"	3501	3501	1.16
13	A"	3377	3377	0.31
14	A"	1651	1651	0.09
15	A"	1445	1445	4.51
16	A"	1319	1319	0.02
17	A"	1224	1224	5.83
18	A"	1170	1170	8.02
19	A"	1071	1071	1.09
20	A"	757	757	2.48
21	A"	130	130	2.07

Atom	x (Å)	y (Å)	z (Å)
O1	-0.554	-1.089	0.000
O2	0.137	-0.507	1.132
O3	0.137	-0.507	-1.132
C4	0.137	0.929	0.791
C5	0.137	0.929	-0.791
H6	1.050	1.381	1.221
H7	1.050	1.381	-1.221
H8	-0.756	1.459	1.182
H9	-0.756	1.459	-1.182

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4487	1.4487	2.2747	2.2747	3.1883	3.1883	2.8159	2.8159
O2	1.4487		2.2637	1.4755	2.3992	2.0987	3.1513	2.1599	3.1646
O3	1.4487	2.2637		2.3992	1.4755	3.1513	2.0987	3.1646	2.1599
C4	2.2747	1.4755	2.3992		1.5811	1.1057	2.2544	1.1102	2.2291
C5	2.2747	2.3992	1.4755	1.5811		2.2544	1.1057	2.2291	1.1102
H6	3.1883	2.0987	3.1513	1.1057	2.2544		2.4412	1.8083	3.0065
H7	3.1883	3.1513	2.0987	2.2544	1.1057	2.4412		3.0065	1.8083
H8	2.8159	2.1599	3.1646	1.1102	2.2291	1.8083	3.0065		2.3631
H9	2.8159	3.1646	2.1599	2.2291	1.1102	3.0065	1.8083	2.3631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.136	O1	O3	C5	102.136
O2	O1	O3	102.758	O2	C4	C5	103.376
O2	C4	H6	107.935	O2	C4	H8	112.540
O3	C5	C4	103.376	O3	C5	H7	107.935
O3	C5	H9	112.540	C4	C5	H7	112.888
C4	C5	H9	110.621	C5	C4	H6	112.888
C5	C4	H8	110.621	H6	C4	H8	109.388
H7	C5	H9	109.388

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

using model chemistry: M06-2X/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	O	-0.028
2	O	-0.108
3	O	-0.108
4	C	-0.056
5	C	-0.056
6	H	0.093
7	H	0.093
8	H	0.084
9	H	0.084

	x	y	z	Total
	0.166	2.617	0.000	2.622
CHELPG
AIM
ESP

	x	y	z
x	1.974	0.366	0.000
y	0.366	2.883	0.000
z	0.000	0.000	2.943

<r²>	87.504
(<r²>)^1/2	9.354

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

using model chemistry: M06-2X/STO-3G

States and conformations

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