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	hartrees
Energy at 0K	-303.861961
Energy at 298.15K	-303.868563
HF Energy	-303.861961
Nuclear repulsion energy	194.625381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3009	2992	0.29
2	A	2910	2893	0.33
3	A	1442	1434	0.23
4	A	1351	1343	11.02
5	A	1165	1158	3.84
6	A	1095	1089	1.48
7	A	1000	994	9.65
8	A	932	927	75.18
9	A	781	776	3.98
10	A	717	713	3.04
11	A	383	380	5.70
12	B	3007	2989	47.73
13	B	2907	2890	174.46
14	B	1430	1421	2.39
15	B	1294	1287	6.00
16	B	1159	1152	7.02
17	B	1083	1077	10.48
18	B	1050	1044	158.65
19	B	900	895	11.31
20	B	683	679	1.61
21	B	163	162	11.79

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.199
C2	0.000	1.123	0.318
C3	0.000	-1.123	0.318
O4	-0.391	-0.632	-0.951
O5	0.391	0.632	-0.951
H6	-1.017	1.584	0.290
H7	1.017	-1.584	0.290
H8	0.776	1.861	0.616
H9	-0.776	-1.861	0.616

	O1	C2	C3	O4	O5	H6	H7	H8	H9
O1		1.4269	1.4269	2.2743	2.2743	2.0903	2.0903	2.0981	2.0981
C2	1.4269		2.2455	2.2004	1.4156	1.1169	2.8917	1.1112	3.0968
C3	1.4269	2.2455		1.4156	2.2004	2.8917	1.1169	3.0968	1.1112
O4	2.2743	2.2004	1.4156		1.4861	2.6157	2.1042	3.1668	2.0282
O5	2.2743	1.4156	2.2004	1.4861		2.1042	2.6157	2.0282	3.1668
H6	2.0903	1.1169	2.8917	2.6157	2.1042		3.7648	1.8426	3.4686
H7	2.0903	2.8917	1.1169	2.1042	2.6157	3.7648		3.4686	1.8426
H8	2.0981	1.1112	3.0968	3.1668	2.0282	1.8426	3.4686		4.0313
H9	2.0981	3.0968	1.1112	2.0282	3.1668	3.4686	1.8426	4.0313

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	74.243	O1	C2	H6	109.920
O1	C2	H8	110.897	O1	C3	O5	74.243
O1	C3	H7	109.920	O1	C3	H9	110.897
C2	O1	C3	103.784	C2	O4	O5	39.502
C3	O5	O4	39.502	O4	C2	H6	98.809
O4	C2	H8	143.928	O5	C3	H7	98.809
O5	C3	H9	143.928	H6	C2	H8	111.581
H7	C3	H9	111.581

All results from a given calculation for C₂H₄O₃ (trioxolane124)

using model chemistry: PBEPBE/cc-pVDZ

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	-0.293
2	C	0.234
3	C	0.234
4	O	-0.177
5	O	-0.177
6	H	0.036
7	H	0.036
8	H	0.053
9	H	0.053

	x	y	z
x	4.177	0.248	0.000
y	0.248	6.320	0.000
z	0.000	0.000	4.073

<r²>	84.955
(<r²>)^1/2	9.217

All results from a given calculation for C2H4O3 (trioxolane124)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄O₃ (trioxolane124)