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	hartrees
Energy at 0K	-304.127872
Energy at 298.15K	-304.134644
HF Energy	-304.127872
Nuclear repulsion energy	197.021500

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3124	3007	0.81
2	A	3034	2921	0.60
3	A	1544	1487	0.13
4	A	1440	1386	13.98
5	A	1243	1196	3.80
6	A	1162	1119	0.09
7	A	1062	1022	29.41
8	A	985	948	71.79
9	A	876	843	16.09
10	A	766	738	0.48
11	A	388	374	7.12
12	B	3123	3007	55.04
13	B	3031	2918	163.24
14	B	1532	1475	2.22
15	B	1382	1330	3.84
16	B	1237	1191	5.15
17	B	1157	1114	12.90
18	B	1116	1075	191.92
19	B	958	922	5.88
20	B	725	698	2.51
21	B	175	168	16.46

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.183
C2	0.000	1.117	0.319
C3	0.000	-1.117	0.319
O4	-0.371	-0.621	-0.943
O5	0.371	0.621	-0.943
H6	-1.000	1.566	0.289
H7	1.000	-1.566	0.289
H8	0.766	1.839	0.612
H9	-0.766	-1.839	0.612

	O1	C2	C3	O4	O5	H6	H7	H8	H9
O1		1.4119	1.4119	2.2462	2.2462	2.0622	2.0622	2.0724	2.0724
C2	1.4119		2.2334	2.1801	1.4059	1.0969	2.8634	1.0926	3.0672
C3	1.4119	2.2334		1.4059	2.1801	2.8634	1.0969	3.0672	1.0926
O4	2.2462	2.1801	1.4059		1.4474	2.5885	2.0712	3.1247	2.0140
O5	2.2462	1.4059	2.1801	1.4474		2.0712	2.5885	2.0140	3.1247
H6	2.0622	1.0969	2.8634	2.5885	2.0712		3.7166	1.8157	3.4285
H7	2.0622	2.8634	1.0969	2.0712	2.5885	3.7166		3.4285	1.8157
H8	2.0724	1.0926	3.0672	3.1247	2.0140	1.8157	3.4285		3.9841
H9	2.0724	3.0672	1.0926	2.0140	3.1247	3.4285	1.8157	3.9841

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	73.964	O1	C2	H6	109.942
O1	C2	H8	111.046	O1	C3	O5	73.964
O1	C3	H7	109.942	O1	C3	H9	111.046
C2	O1	C3	104.545	C2	O4	O5	39.480
C3	O5	O4	39.480	O4	C2	H6	98.957
O4	C2	H8	143.255	O5	C3	H7	98.957
O5	C3	H9	143.255	H6	C2	H8	112.057
H7	C3	H9	112.057

All results from a given calculation for C₂H₄O₃ (trioxolane124)

using model chemistry: B3PW91/6-311G*

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	-0.343
2	C	-0.052
3	C	-0.052
4	O	-0.211
5	O	-0.211
6	H	0.212
7	H	0.212
8	H	0.223
9	H	0.223

	x	y	z
x	4.003	0.238	0.000
y	0.238	5.913	0.000
z	0.000	0.000	3.926

<r²>	83.482
(<r²>)^1/2	9.137

All results from a given calculation for C2H4O3 (trioxolane124)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₂H₄O₃ (trioxolane124)