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	hartrees
Energy at 0K	-304.049313
Energy at 298.15K	-304.055951
HF Energy	-304.049313
Nuclear repulsion energy	194.819386

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3168	16.84
2	A'	3085	3085	35.31
3	A'	1527	1527	0.31
4	A'	1359	1359	0.02
5	A'	1262	1262	2.15
6	A'	1061	1061	34.24
7	A'	991	991	18.92
8	A'	958	958	1.82
9	A'	863	863	0.36
10	A'	745	745	2.21
11	A'	426	426	4.65
12	A"	3153	3153	0.21
13	A"	3077	3077	17.94
14	A"	1509	1509	0.99
15	A"	1361	1361	2.86
16	A"	1247	1247	0.00
17	A"	1165	1165	0.04
18	A"	1076	1076	2.28
19	A"	856	856	33.08
20	A"	756	756	5.71
21	A"	102	102	4.01

Atom	x (Å)	y (Å)	z (Å)
O1	-0.548	-1.045	0.000
O2	0.136	-0.487	1.092
O3	0.136	-0.487	-1.092
C4	0.136	0.895	0.776
C5	0.136	0.895	-0.776
H6	1.038	1.321	1.212
H7	1.038	1.321	-1.212
H8	-0.753	1.388	1.174
H9	-0.753	1.388	-1.174

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4044	1.4044	2.1990	2.1990	3.0959	3.0959	2.7097	2.7097
O2	1.4044		2.1838	1.4178	2.3235	2.0239	3.0645	2.0771	3.0730
O3	1.4044	2.1838		2.3235	1.4178	3.0645	2.0239	3.0730	2.0771
C4	2.1990	1.4178	2.3235		1.5516	1.0885	2.2242	1.0924	2.1994
C5	2.1990	2.3235	1.4178	1.5516		2.2242	1.0885	2.1994	1.0924
H6	3.0959	2.0239	3.0645	1.0885	2.2242		2.4246	1.7930	2.9849
H7	3.0959	3.0645	2.0239	2.2242	1.0885	2.4246		2.9849	1.7930
H8	2.7097	2.0771	3.0730	1.0924	2.1994	1.7930	2.9849		2.3486
H9	2.7097	3.0730	2.0771	2.1994	1.0924	2.9849	1.7930	2.3486

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.367	O1	O3	C5	102.367
O2	O1	O3	102.062	O2	C4	C5	102.882
O2	C4	H6	106.973	O2	C4	H8	111.013
O3	C5	C4	102.882	O3	C5	H7	106.973
O3	C5	H9	111.013	C4	C5	H7	113.641
C4	C5	H9	111.396	C5	C4	H6	113.641
C5	C4	H8	111.396	H6	C4	H8	110.599
H7	C5	H9	110.599

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

using model chemistry: M06-2X/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	-0.069
2	O	-0.208
3	O	-0.208
4	C	-0.072
5	C	-0.072
6	H	0.162
7	H	0.162
8	H	0.153
9	H	0.153

	x	y	z	Total
	0.319	3.648	0.000	3.662
CHELPG
AIM
ESP

	x	y	z
x	4.014	0.357	0.000
y	0.357	4.880	0.000
z	0.000	0.000	5.188

<r²>	85.793
(<r²>)^1/2	9.262

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

using model chemistry: M06-2X/6-311G**

States and conformations

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