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	hartrees
Energy at 0K	-302.504082
Energy at 298.15K	-302.510977
HF Energy	-302.504082
Nuclear repulsion energy	197.888430

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3317	3000	56.41
2	A'	3247	2936	62.12
3	A'	1671	1511	0.26
4	A'	1508	1364	1.99
5	A'	1372	1241	3.63
6	A'	1208	1093	41.28
7	A'	1083	980	43.08
8	A'	1029	931	11.09
9	A'	935	845	0.83
10	A'	818	740	4.08
11	A'	430	389	4.67
12	A"	3297	2982	2.27
13	A"	3231	2922	38.99
14	A"	1651	1493	0.06
15	A"	1495	1352	1.46
16	A"	1367	1236	0.11
17	A"	1282	1159	0.37
18	A"	1196	1082	11.15
19	A"	1054	953	10.84
20	A"	828	749	10.14
21	A"	132	119	3.19

Atom	x (Å)	y (Å)	z (Å)
O1	-0.514	-1.045	0.000
O2	0.128	-0.480	1.075
O3	0.128	-0.480	-1.075
C4	0.128	0.890	0.770
C5	0.128	0.890	-0.770
H6	1.017	1.315	1.209
H7	1.017	1.315	-1.209
H8	-0.755	1.366	1.175
H9	-0.755	1.366	-1.175

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.3731	1.3731	2.1790	2.1790	3.0621	3.0621	2.6926	2.6926
O2	1.3731		2.1491	1.4039	2.2975	2.0082	3.0379	2.0491	3.0410
O3	1.3731	2.1491		2.2975	1.4039	3.0379	2.0082	3.0410	2.0491
C4	2.1790	1.4039	2.2975		1.5391	1.0792	2.2103	1.0820	2.1878
C5	2.1790	2.2975	1.4039	1.5391		2.2103	1.0792	2.1878	1.0820
H6	3.0621	2.0082	3.0379	1.0792	2.2103		2.4177	1.7736	2.9708
H7	3.0621	3.0379	2.0082	2.2103	1.0792	2.4177		2.9708	1.7736
H8	2.6926	2.0491	3.0410	1.0820	2.1878	1.7736	2.9708		2.3494
H9	2.6926	3.0410	2.0491	2.1878	1.0820	2.9708	1.7736	2.3494

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	103.371	O1	O3	C5	103.371
O2	O1	O3	102.989	O2	C4	C5	102.548
O2	C4	H6	107.225	O2	C4	H8	110.366
O3	C5	C4	102.548	O3	C5	H7	107.225
O3	C5	H9	110.366	C4	C5	H7	114.020
C4	C5	H9	111.991	C5	C4	H6	114.020
C5	C4	H8	111.991	H6	C4	H8	110.300
H7	C5	H9	110.300

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

using model chemistry: HF/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	-0.068
2	O	-0.242
3	O	-0.242
4	C	-0.173
5	C	-0.173
6	H	0.231
7	H	0.231
8	H	0.218
9	H	0.218

	x	y	z	Total
	0.295	3.886	0.000	3.898
CHELPG
AIM
ESP

	x	y	z
x	3.771	0.330	0.000
y	0.330	4.473	0.000
z	0.000	0.000	4.851

<r²>	84.014
(<r²>)^1/2	9.166

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

using model chemistry: HF/6-311G*

States and conformations

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