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	hartrees
Energy at 0K	-304.099492
Energy at 298.15K	-304.105988
HF Energy	-304.099492
Nuclear repulsion energy	192.466595

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3015	33.13
2	A'	3060	2940	49.28
3	A'	1530	1470	0.40
4	A'	1349	1296	0.54
5	A'	1242	1194	0.77
6	A'	1001	961	34.58
7	A'	942	905	10.26
8	A'	916	880	1.40
9	A'	867	833	0.61
10	A'	707	679	1.45
11	A'	404	388	4.29
12	A"	3122	2999	0.65
13	A"	3050	2931	27.89
14	A"	1514	1455	0.00
15	A"	1352	1299	2.38
16	A"	1226	1178	0.00
17	A"	1158	1113	0.00
18	A"	1027	986	2.33
19	A"	750	720	28.72
20	A"	697	669	17.72
21	A"	110	106	4.44

Atom	x (Å)	y (Å)	z (Å)
O1	-0.547	-1.063	0.000
O2	0.136	-0.487	1.110
O3	0.136	-0.487	-1.110
C4	0.136	0.901	0.780
C5	0.136	0.901	-0.780
H6	1.039	1.331	1.219
H7	1.039	1.331	-1.219
H8	-0.751	1.411	1.174
H9	-0.751	1.411	-1.174

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4247	1.4247	2.2209	2.2209	3.1194	3.1194	2.7467	2.7467
O2	1.4247		2.2197	1.4265	2.3446	2.0326	3.0889	2.0962	3.0994
O3	1.4247	2.2197		2.3446	1.4265	3.0889	2.0326	3.0994	2.0962
C4	2.2209	1.4265	2.3446		1.5598	1.0922	2.2349	1.0965	2.2057
C5	2.2209	2.3446	1.4265	1.5598		2.2349	1.0922	2.2057	1.0965
H6	3.1194	2.0326	3.0889	1.0922	2.2349		2.4373	1.7923	2.9892
H7	3.1194	3.0889	2.0326	2.2349	1.0922	2.4373		2.9892	1.7923
H8	2.7467	2.0962	3.0994	1.0965	2.2057	1.7923	2.9892		2.3481
H9	2.7467	3.0994	2.0962	2.2057	1.0965	2.9892	1.7923	2.3481

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.323	O1	O3	C5	102.323
O2	O1	O3	102.338	O2	C4	C5	103.372
O2	C4	H6	106.854	O2	C4	H8	111.702
O3	C5	C4	103.372	O3	C5	H7	106.854
O3	C5	H9	111.702	C4	C5	H7	113.684
C4	C5	H9	111.067	C5	C4	H6	113.684
C5	C4	H8	111.067	H6	C4	H8	109.949
H7	C5	H9	109.949

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

using model chemistry: B3LYP/6-31G**

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	-0.067
2	O	-0.261
3	O	-0.261
4	C	0.045
5	C	0.045
6	H	0.131
7	H	0.131
8	H	0.119
9	H	0.119

	x	y	z	Total
	0.320	3.439	0.000	3.454
CHELPG
AIM
ESP

	x	y	z
x	4.060	0.382	0.000
y	0.382	4.931	0.000
z	0.000	0.000	5.177

<r²>	87.102
(<r²>)^1/2	9.333

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

using model chemistry: B3LYP/6-31G**

States and conformations

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