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	hartrees
Energy at 0K	-304.010455
Energy at 298.15K	-304.017032
HF Energy	-304.010455
Nuclear repulsion energy	194.261417

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3061	3009	0.05
2	A	2977	2925	0.51
3	A	1492	1467	0.04
4	A	1379	1355	11.27
5	A	1188	1168	3.87
6	A	1115	1096	1.16
7	A	992	975	15.46
8	A	913	898	94.47
9	A	770	757	4.42
10	A	707	695	3.79
11	A	378	371	7.48
12	B	3060	3007	45.06
13	B	2974	2923	150.78
14	B	1484	1458	2.06
15	B	1335	1312	5.27
16	B	1184	1164	4.69
17	B	1110	1091	8.80
18	B	1046	1028	167.21
19	B	881	866	12.73
20	B	682	670	1.15
21	B	160	157	18.89

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.198
C2	0.000	1.131	0.322
C3	0.000	-1.131	0.322
O4	0.386	0.638	-0.954
O5	-0.386	-0.638	-0.954
H6	0.772	1.853	0.621
H7	-0.772	-1.853	0.621
H8	-1.007	1.577	0.293
H9	1.007	-1.577	0.293

	O1	C2	C3	O4	O5	H6	H7	H8	H9
O1		1.4308	1.4308	2.2778	2.2778	2.0889	2.0889	2.0785	2.0785
C2	1.4308		2.2623	1.4215	2.2151	1.0985	3.0972	1.1020	2.8895
C3	1.4308	2.2623		2.2151	1.4215	3.0972	1.0985	2.8895	1.1020
O4	2.2778	1.4215	2.2151		1.4907	2.0270	3.1667	2.0925	2.6170
O5	2.2778	2.2151	1.4215	1.4907		3.1667	2.0270	2.6170	2.0925
H6	2.0889	1.0985	3.0972	2.0270	3.1667		4.0152	1.8301	3.4540
H7	2.0889	3.0972	1.0985	3.1667	2.0270	4.0152		3.4540	1.8301
H8	2.0785	1.1020	2.8895	2.0925	2.6170	1.8301	3.4540		3.7425
H9	2.0785	2.8895	1.1020	2.6170	2.0925	3.4540	1.8301	3.7425

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	105.542	O1	C2	H6	111.280
O1	C2	H8	109.906	O1	C3	O5	105.542
O1	C3	H7	111.280	O1	C3	H9	109.906
C2	O1	C3	105.227	C2	O4	O5	100.521
C3	O5	O4	100.521	O4	C2	H6	106.826
O4	C2	H8	111.474	O5	C3	H7	106.826
O5	C3	H9	111.474	H6	C2	H8	111.619
H7	C3	H9	111.619

All results from a given calculation for C₂H₄O₃ (trioxolane124)

using model chemistry: B97D3/6-31+G**

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	-0.390
2	C	0.092
3	C	0.092
4	O	-0.205
5	O	-0.205
6	H	0.160
7	H	0.160
8	H	0.148
9	H	0.148

	x	y	z
x	4.903	0.227	0.000
y	0.227	6.674	0.000
z	0.000	0.000	5.144

<r²>	85.605
(<r²>)^1/2	9.252

All results from a given calculation for C2H4O3 (trioxolane124)

using model chemistry: B97D3/6-31+G**

States and conformations

All results from a given calculation for C₂H₄O₃ (trioxolane124)