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	hartrees
Energy at 0K	-300.151823
Energy at 298.15K	-300.158119
HF Energy	-300.151823
Nuclear repulsion energy	188.666325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3340	2980	0.00
2	A	3207	2862	0.12
3	A	1641	1465	0.01
4	A	1459	1302	0.70
5	A	1254	1119	2.80
6	A	1177	1050	1.22
7	A	1098	980	0.14
8	A	1025	915	2.23
9	A	960	856	11.98
10	A	733	654	0.17
11	A	334	298	3.31
12	B	3342	2982	12.17
13	B	3203	2858	34.80
14	B	1627	1452	7.62
15	B	1359	1213	0.74
16	B	1237	1104	2.54
17	B	1120	999	42.85
18	B	1106	987	17.02
19	B	981	876	0.07
20	B	688	614	3.30
21	B	97	86	10.85

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.268
C2	0.000	1.155	0.334
C3	0.000	-1.155	0.334
O4	-0.383	-0.628	-1.003
O5	0.383	0.628	-1.003
H6	-1.016	1.632	0.317
H7	1.016	-1.632	0.317
H8	0.767	1.907	0.638
H9	-0.767	-1.907	0.638

	O1	C2	C3	O4	O5	H6	H7	H8	H9
O1		1.4850	1.4850	2.3870	2.3870	2.1444	2.1444	2.1499	2.1499
C2	1.4850		2.3093	2.2612	1.4870	1.1228	2.9659	1.1164	3.1710
C3	1.4850	2.3093		1.4870	2.2612	2.9659	1.1228	3.1710	1.1164
O4	2.3870	2.2612	1.4870		1.4713	2.6931	2.1696	3.2315	2.1156
O5	2.3870	1.4870	2.2612	1.4713		2.1696	2.6931	2.1156	3.2315
H6	2.1444	1.1228	2.9659	2.6931	2.1696		3.8446	1.8324	3.5621
H7	2.1444	2.9659	1.1228	2.1696	2.6931	3.8446		3.5621	1.8324
H8	2.1499	1.1164	3.1710	3.2315	2.1156	1.8324	3.5621		4.1110
H9	2.1499	3.1710	1.1164	2.1156	3.2315	3.5621	1.8324	4.1110

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	76.037	O1	C2	H6	109.855
O1	C2	H8	110.666	O1	C3	O5	76.037
O1	C3	H7	109.855	O1	C3	H9	110.666
C2	O1	C3	102.072	C2	O4	O5	40.404
C3	O5	O4	40.404	O4	C2	H6	99.967
O4	C2	H8	143.967	O5	C3	H7	99.967
O5	C3	H9	143.967	H6	C2	H8	109.827
H7	C3	H9	109.827

All results from a given calculation for C₂H₄O₃ (trioxolane124)

using model chemistry: B3LYP/STO-3G

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	-0.190
2	C	0.020
3	C	0.020
4	O	-0.100
5	O	-0.100
6	H	0.081
7	H	0.081
8	H	0.094
9	H	0.094

	x	y	z
x	1.963	0.257	0.000
y	0.257	3.922	0.000
z	0.000	0.000	2.310

<r²>	88.137
(<r²>)^1/2	9.388

All results from a given calculation for C2H4O3 (trioxolane124)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for C₂H₄O₃ (trioxolane124)