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	hartrees
Energy at 0K	-304.186325
Energy at 298.15K	-304.193164
HF Energy	-304.186325
Nuclear repulsion energy	197.703261

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3131	2993	0.52
2	A	3037	2904	0.70
3	A	1556	1488	0.04
4	A	1434	1371	10.75
5	A	1242	1187	3.78
6	A	1174	1122	0.03
7	A	1092	1044	33.92
8	A	1005	960	45.90
9	A	938	896	36.99
10	A	774	740	0.31
11	A	384	367	6.29
12	B	3129	2992	40.18
13	B	3035	2902	143.50
14	B	1546	1478	1.83
15	B	1379	1318	6.20
16	B	1238	1184	5.16
17	B	1171	1119	12.15
18	B	1132	1083	192.63
19	B	976	933	4.59
20	B	735	703	2.19
21	B	185	177	16.44

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.177
C2	0.000	1.114	0.322
C3	0.000	-1.114	0.322
O4	0.353	0.615	-0.944
O5	-0.353	-0.615	-0.944
H6	0.769	1.831	0.610
H7	-0.769	-1.831	0.610
H8	-0.994	1.575	0.304
H9	0.994	-1.575	0.304

	O1	C2	C3	O4	O5	H6	H7	H8	H9
O1		1.4049	1.4049	2.2367	2.2367	2.0652	2.0652	2.0568	2.0568
C2	1.4049		2.2288	1.4057	2.1720	1.0897	3.0576	1.0955	2.8671
C3	1.4049	2.2288		2.1720	1.4057	3.0576	1.0897	2.8671	1.0955
O4	2.2367	1.4057	2.1720		1.4181	2.0165	3.1073	2.0719	2.6008
O5	2.2367	2.1720	1.4057	1.4181		3.1073	2.0165	2.6008	2.0719
H6	2.0652	1.0897	3.0576	2.0165	3.1073		3.9716	1.8070	3.4270
H7	2.0652	3.0576	1.0897	3.1073	2.0165	3.9716		3.4270	1.8070
H8	2.0568	1.0955	2.8671	2.0719	2.6008	1.8070	3.4270		3.7245
H9	2.0568	2.8671	1.0955	2.6008	2.0719	3.4270	1.8070	3.7245

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	105.460	O1	C2	H6	111.137
O1	C2	H8	110.076	O1	C3	O5	105.460
O1	C3	H7	111.137	O1	C3	H9	110.076
C2	O1	C3	104.970	C2	O4	O5	100.556
C3	O5	O4	100.556	O4	C2	H6	107.139
O4	C2	H8	111.255	O5	C3	H7	107.139
O5	C3	H9	111.255	H6	C2	H8	111.576
H7	C3	H9	111.576

All results from a given calculation for C₂H₄O₃ (trioxolane124)

using model chemistry: wB97X-D/cc-pVTZ

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	-0.303
2	C	0.189
3	C	0.189
4	O	-0.167
5	O	-0.167
6	H	0.074
7	H	0.074
8	H	0.055
9	H	0.055

	x	y	z
x	4.369	0.213	0.000
y	0.213	6.187	0.000
z	0.000	0.000	4.477

<r²>	83.022
(<r²>)^1/2	9.112

All results from a given calculation for C2H4O3 (trioxolane124)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄O₃ (trioxolane124)