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	hartrees
Energy at 0K	-304.226818
Energy at 298.15K	-304.233360
HF Energy	-304.226818
Nuclear repulsion energy	193.291984

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3002	2993	0.09
2	A	2925	2916	0.63
3	A	1481	1476	0.02
4	A	1364	1360	4.96
5	A	1174	1170	1.93
6	A	1103	1099	0.79
7	A	972	969	12.46
8	A	885	882	80.16
9	A	763	760	2.79
10	A	692	690	3.85
11	A	367	366	5.83
12	B	3000	2991	41.88
13	B	2922	2914	153.12
14	B	1471	1467	2.03
15	B	1321	1317	4.36
16	B	1170	1167	4.41
17	B	1098	1095	8.61
18	B	1010	1007	152.05
19	B	848	845	14.26
20	B	664	662	0.73
21	B	165	165	14.82

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.204
C2	0.000	1.136	0.322
C3	0.000	-1.136	0.322
O4	-0.389	-0.647	-0.958
O5	0.389	0.647	-0.958
H6	-1.006	1.583	0.296
H7	1.006	-1.583	0.296
H8	0.769	1.859	0.624
H9	-0.769	-1.859	0.624

	O1	C2	C3	O4	O5	H6	H7	H8	H9
O1		1.4385	1.4385	2.2905	2.2905	2.0839	2.0839	2.0935	2.0935
C2	1.4385		2.2722	2.2294	1.4244	1.1012	2.8996	1.0978	3.1069
C3	1.4385	2.2722		1.4244	2.2294	2.8996	1.1012	3.1069	1.0978
O4	2.2905	2.2294	1.4244		1.5100	2.6326	2.0965	3.1822	2.0294
O5	2.2905	1.4244	2.2294	1.5100		2.0965	2.6326	2.0294	3.1822
H6	2.0839	1.1012	2.8996	2.6326	2.0965		3.7517	1.8258	3.4659
H7	2.0839	2.8996	1.1012	2.0965	2.6326	3.7517		3.4659	1.8258
H8	2.0935	1.0978	3.1069	3.1822	2.0294	1.8258	3.4659		4.0233
H9	2.0935	3.1069	1.0978	2.0294	3.1822	3.4659	1.8258	4.0233

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	73.766	O1	C2	H6	109.566
O1	C2	H8	110.539	O1	C3	O5	73.766
O1	C3	H7	109.566	O1	C3	H9	110.539
C2	O1	C3	104.331	C2	O4	O5	39.146
C3	O5	O4	39.146	O4	C2	H6	98.759
O4	C2	H8	143.819	O5	C3	H7	98.759
O5	C3	H9	143.819	H6	C2	H8	112.257
H7	C3	H9	112.257

All results from a given calculation for C₂H₄O₃ (trioxolane124)

using model chemistry: BLYP/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	-0.296
2	C	0.181
3	C	0.181
4	O	-0.174
5	O	-0.174
6	H	0.057
7	H	0.057
8	H	0.084
9	H	0.084

	x	y	z
x	4.660	0.251	0.000
y	0.251	6.841	0.000
z	0.000	0.000	4.866

<r²>	86.216
(<r²>)^1/2	9.285

All results from a given calculation for C2H4O3 (trioxolane124)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄O₃ (trioxolane124)