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	hartrees
Energy at 0K	-302.499188
Energy at 298.15K	-302.505739
HF Energy	-302.499188
Nuclear repulsion energy	190.185207

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	3028	0.60
2	A	3075	2959	0.12
3	A	1580	1520	0.01
4	A	1401	1348	1.77
5	A	1198	1153	0.28
6	A	1112	1070	0.32
7	A	981	943	5.44
8	A	912	878	14.65
9	A	864	832	40.21
10	A	710	683	0.56
11	A	350	336	6.74
12	B	3150	3030	55.14
13	B	3070	2953	101.17
14	B	1561	1501	5.43
15	B	1342	1291	3.35
16	B	1179	1134	1.89
17	B	1102	1060	8.74
18	B	1013	975	151.30
19	B	835	804	1.11
20	B	653	629	3.07
21	B	165	158	21.05

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.228
C2	0.000	1.156	0.333
C3	0.000	-1.156	0.333
O4	-0.415	-0.643	-0.978
O5	0.415	0.643	-0.978
H6	-0.999	1.593	0.282
H7	0.999	-1.593	0.282
H8	0.763	1.873	0.637
H9	-0.763	-1.873	0.637

	O1	C2	C3	O4	O5	H6	H7	H8	H9
O1		1.4619	1.4619	2.3349	2.3349	2.1050	2.1050	2.1068	2.1068
C2	1.4619		2.3113	2.2640	1.4671	1.0920	2.9252	1.0904	3.1378
C3	1.4619	2.3113		1.4671	2.2640	2.9252	1.0920	3.1378	1.0904
O4	2.3349	2.2640	1.4671		1.5306	2.6327	2.1188	3.2132	2.0593
O5	2.3349	1.4671	2.2640	1.5306		2.1188	2.6327	2.0593	3.2132
H6	2.1050	1.0920	2.9252	2.6327	2.1188		3.7611	1.8193	3.4919
H7	2.1050	2.9252	1.0920	2.1188	2.6327	3.7611		3.4919	1.8193
H8	2.1068	1.0904	3.1378	3.2132	2.0593	1.8193	3.4919		4.0444
H9	2.1068	3.1378	1.0904	2.0593	3.2132	3.4919	1.8193	4.0444

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	74.120	O1	C2	H6	110.180
O1	C2	H8	110.426	O1	C3	O5	74.120
O1	C3	H7	110.180	O1	C3	H9	110.426
C2	O1	C3	104.474	C2	O4	O5	39.908
C3	O5	O4	39.908	O4	C2	H6	97.119
O4	C2	H8	144.307	O5	C3	H7	97.119
O5	C3	H9	144.307	H6	C2	H8	112.949
H7	C3	H9	112.949

All results from a given calculation for C₂H₄O₃ (trioxolane124)

using model chemistry: B3LYP/3-21G*

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	-0.492
2	C	0.077
3	C	0.077
4	O	-0.273
5	O	-0.273
6	H	0.214
7	H	0.214
8	H	0.227
9	H	0.227

	x	y	z
x	3.453	0.392	0.000
y	0.392	5.681	0.000
z	0.000	0.000	3.449

<r²>	87.954
(<r²>)^1/2	9.378

All results from a given calculation for C2H4O3 (trioxolane124)

using model chemistry: B3LYP/3-21G*

States and conformations

All results from a given calculation for C₂H₄O₃ (trioxolane124)