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	hartrees
Energy at 0K	-60.052252
Energy at 298.15K	-60.058911
HF Energy	-60.052252
Nuclear repulsion energy	107.284738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3398	3063	68.38
2	A'	3316	2989	64.86
3	A'	1664	1500	0.35
4	A'	1480	1335	0.29
5	A'	1319	1189	1.31
6	A'	1136	1024	38.56
7	A'	1032	930	0.54
8	A'	986	889	38.73
9	A'	930	838	0.40
10	A'	755	680	5.33
11	A'	355	320	6.31
12	A"	3375	3042	0.03
13	A"	3301	2976	38.46
14	A"	1648	1486	1.36
15	A"	1480	1334	11.88
16	A"	1346	1213	0.06
17	A"	1248	1125	0.02
18	A"	1121	1011	14.49
19	A"	973	877	5.38
20	A"	791	713	6.35
21	A"	94	85	3.00

Atom	x (Å)	y (Å)	z (Å)
O1	-0.497	-1.126	0.000
O2	0.124	-0.482	1.113
O3	0.124	-0.482	-1.113
C4	0.124	0.931	0.785
C5	0.124	0.931	-0.785
H6	1.011	1.368	1.225
H7	1.011	1.368	-1.225
H8	-0.762	1.411	1.185
H9	-0.762	1.411	-1.185

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4285	1.4285	2.2878	2.2878	3.1613	3.1613	2.8129	2.8129
O2	1.4285		2.2265	1.4507	2.3665	2.0544	3.1105	2.0920	3.1069
O3	1.4285	2.2265		2.3665	1.4507	3.1105	2.0544	3.1069	2.0920
C4	2.2878	1.4507	2.3665		1.5702	1.0816	2.2398	1.0847	2.2130
C5	2.2878	2.3665	1.4507	1.5702		2.2398	1.0816	2.2130	1.0847
H6	3.1613	2.0544	3.1105	1.0816	2.2398		2.4498	1.7738	2.9920
H7	3.1613	3.1105	2.0544	2.2398	1.0816	2.4498		2.9920	1.7738
H8	2.8129	2.0920	3.1069	1.0847	2.2130	1.7738	2.9920		2.3698
H9	2.8129	3.1069	2.0920	2.2130	1.0847	2.9920	1.7738	2.3698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	105.232	O1	O3	C5	105.232
O2	O1	O3	102.398	O2	C4	C5	103.073
O2	C4	H6	107.548	O2	C4	H8	110.373
O3	C5	C4	103.073	O3	C5	H7	107.548
O3	C5	H9	110.373	C4	C5	H7	113.993
C4	C5	H9	111.629	C5	C4	H6	113.993
C5	C4	H8	111.629	H6	C4	H8	109.929
H7	C5	H9	109.929

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

using model chemistry: HF/CEP-31G

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	-0.058
2	O	-0.228
3	O	-0.228
4	C	-0.064
5	C	-0.064
6	H	0.170
7	H	0.170
8	H	0.151
9	H	0.151

	x	y	z	Total
	0.262	5.144	0.000	5.151
CHELPG
AIM
ESP

	x	y	z
x	3.305	0.544	0.000
y	0.544	4.617	0.000
z	0.000	0.000	5.299

<r²>	74.058
(<r²>)^1/2	8.606

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

using model chemistry: HF/CEP-31G

States and conformations

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