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	hartrees
Energy at 0K	-304.204987
Energy at 298.15K	-304.211672
HF Energy	-304.204987
Nuclear repulsion energy	196.068473

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3094	2985	1.01
2	A	3007	2902	0.59
3	A	1538	1484	0.00
4	A	1424	1374	10.85
5	A	1224	1181	2.76
6	A	1148	1108	0.19
7	A	1042	1005	20.67
8	A	967	933	65.16
9	A	859	829	11.10
10	A	747	721	0.55
11	A	372	359	5.57
12	B	3093	2985	53.72
13	B	3004	2899	149.45
14	B	1525	1471	5.28
15	B	1367	1319	4.65
16	B	1215	1173	4.88
17	B	1139	1099	10.66
18	B	1090	1051	173.98
19	B	931	898	6.19
20	B	698	673	1.74
21	B	158	153	13.65

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.186
C2	0.000	1.118	0.323
C3	0.000	-1.118	0.323
O4	0.360	0.620	-0.950
O5	-0.360	-0.620	-0.950
H6	0.773	1.837	0.612
H7	-0.773	-1.837	0.612
H8	-0.997	1.584	0.308
H9	0.997	-1.584	0.308

	O1	C2	C3	O4	O5	H6	H7	H8	H9
O1		1.4124	1.4124	2.2533	2.2533	2.0741	2.0741	2.0671	2.0671
C2	1.4124		2.2369	1.4146	2.1847	1.0940	3.0684	1.1001	2.8802
C3	1.4124	2.2369		2.1847	1.4146	3.0684	1.0940	2.8802	1.1001
O4	2.2533	1.4146	2.1847		1.4336	2.0228	3.1239	2.0867	2.6157
O5	2.2533	2.1847	1.4146	1.4336		3.1239	2.0228	2.6157	2.0867
H6	2.0741	1.0940	3.0684	2.0228	3.1239		3.9860	1.8135	3.4414
H7	2.0741	3.0684	1.0940	3.1239	2.0228	3.9860		3.4414	1.8135
H8	2.0671	1.1001	2.8802	2.0867	2.6157	1.8135	3.4414		3.7425
H9	2.0671	2.8802	1.1001	2.6157	2.0867	3.4414	1.8135	3.7425

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	105.700	O1	C2	H6	111.054
O1	C2	H8	110.094	O1	C3	O5	105.700
O1	C3	H7	111.054	O1	C3	H9	110.094
C2	O1	C3	104.722	C2	O4	O5	100.180
C3	O5	O4	100.180	O4	C2	H6	106.786
O4	C2	H8	111.538	O5	C3	H7	106.786
O5	C3	H9	111.538	H6	C2	H8	111.483
H7	C3	H9	111.483

All results from a given calculation for C₂H₄O₃ (trioxolane124)

using model chemistry: TPSSh/6-31G(2df,p)

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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All results from a given calculation for C2H4O3 (trioxolane124)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₂H₄O₃ (trioxolane124)