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	hartrees
Energy at 0K	-304.045056
Energy at 298.15K	-304.051668
HF Energy	-304.045056
Nuclear repulsion energy	194.846247

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	3179	22.19
2	A'	3097	3097	39.37
3	A'	1539	1539	0.21
4	A'	1370	1370	0.00
5	A'	1272	1272	1.89
6	A'	1062	1062	36.01
7	A'	991	991	18.81
8	A'	961	961	1.61
9	A'	865	865	0.43
10	A'	745	745	2.29
11	A'	426	426	4.65
12	A"	3163	3163	0.27
13	A"	3089	3089	20.98
14	A"	1521	1521	0.62
15	A"	1369	1369	3.06
16	A"	1257	1257	0.01
17	A"	1172	1172	0.03
18	A"	1078	1078	2.32
19	A"	856	856	33.61
20	A"	758	758	5.47
21	A"	91	91	4.13

Atom	x (Å)	y (Å)	z (Å)
O1	-0.548	-1.044	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	1.319	1.215
H7	1.038	1.319	-1.215
H8	-0.754	1.385	1.177
H9	-0.754	1.385	-1.177

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4046	1.4046	2.1980	2.1980	3.0950	3.0950	2.7076	2.7076
O2	1.4046		2.1843	1.4171	2.3233	2.0220	3.0655	2.0747	3.0732
O3	1.4046	2.1843		2.3233	1.4171	3.0655	2.0220	3.0732	2.0747
C4	2.1980	1.4171	2.3233		1.5518	1.0888	2.2265	1.0925	2.2013
C5	2.1980	2.3233	1.4171	1.5518		2.2265	1.0888	2.2013	1.0925
H6	3.0950	2.0220	3.0655	1.0888	2.2265		2.4306	1.7928	2.9890
H7	3.0950	3.0655	2.0220	2.2265	1.0888	2.4306		2.9890	1.7928
H8	2.7076	2.0747	3.0732	1.0925	2.2013	1.7928	2.9890		2.3534
H9	2.7076	3.0732	2.0747	2.2013	1.0925	2.9890	1.7928	2.3534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.329	O1	O3	C5	102.329
O2	O1	O3	102.077	O2	C4	C5	102.895
O2	C4	H6	106.854	O2	C4	H8	110.857
O3	C5	C4	102.895	O3	C5	H7	106.854
O3	C5	H9	110.857	C4	C5	H7	113.800
C4	C5	H9	111.523	C5	C4	H6	113.800
C5	C4	H8	111.523	H6	C4	H8	110.556
H7	C5	H9	110.556

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	-0.065
2	O	-0.198
3	O	-0.198
4	C	-0.255
5	C	-0.255
6	H	0.249
7	H	0.249
8	H	0.237
9	H	0.237

	x	y	z	Total
	0.323	3.660	0.000	3.675
CHELPG
AIM
ESP

	x	y	z
x	3.989	0.356	0.000
y	0.356	4.831	0.000
z	0.000	0.000	5.142

<r²>	85.792
(<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)