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	hartrees
Energy at 0K	-304.181400
Energy at 298.15K	-304.188226
HF Energy	-304.181400
Nuclear repulsion energy	197.435477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	3002	0.46
2	A	3048	2911	0.44
3	A	1553	1483	0.08
4	A	1443	1378	16.95
5	A	1246	1190	3.78
6	A	1174	1121	0.00
7	A	1085	1036	33.46
8	A	997	952	52.11
9	A	927	885	34.54
10	A	774	739	0.26
11	A	392	374	8.23
12	B	3143	3002	36.86
13	B	3046	2909	134.30
14	B	1541	1472	1.38
15	B	1391	1328	4.15
16	B	1242	1186	5.16
17	B	1170	1118	12.00
18	B	1130	1079	197.71
19	B	972	928	5.04
20	B	737	704	2.62
21	B	176	168	19.15

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.179
C2	0.000	1.115	0.322
C3	0.000	-1.115	0.322
O4	0.356	0.615	-0.945
O5	-0.356	-0.615	-0.945
H6	0.768	1.834	0.609
H7	-0.768	-1.834	0.609
H8	-0.996	1.574	0.302
H9	0.996	-1.574	0.302

	O1	C2	C3	O4	O5	H6	H7	H8	H9
O1		1.4066	1.4066	2.2389	2.2389	2.0681	2.0681	2.0583	2.0583
C2	1.4066		2.2309	1.4073	2.1734	1.0904	3.0612	1.0964	2.8679
C3	1.4066	2.2309		2.1734	1.4073	3.0612	1.0904	2.8679	1.0964
O4	2.2389	1.4073	2.1734		1.4204	2.0177	3.1102	2.0738	2.5991
O5	2.2389	2.1734	1.4073	1.4204		3.1102	2.0177	2.5991	2.0738
H6	2.0681	1.0904	3.0612	2.0177	3.1102		3.9764	1.8093	3.4291
H7	2.0681	3.0612	1.0904	3.1102	2.0177	3.9764		3.4291	1.8093
H8	2.0583	1.0964	2.8679	2.0738	2.5991	1.8093	3.4291		3.7250
H9	2.0583	2.8679	1.0964	2.5991	2.0738	3.4291	1.8093	3.7250

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	105.430	O1	C2	H6	111.204
O1	C2	H8	110.026	O1	C3	O5	105.430
O1	C3	H7	111.204	O1	C3	H9	110.026
C2	O1	C3	104.933	C2	O4	O5	100.454
C3	O5	O4	100.454	O4	C2	H6	107.076
O4	C2	H8	111.246	O5	C3	H7	107.076
O5	C3	H9	111.246	H6	C2	H8	111.655
H7	C3	H9	111.655

All results from a given calculation for C₂H₄O₃ (trioxolane124)

using model chemistry: wB97X-D/TZVP

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	-0.261
2	C	0.031
3	C	0.031
4	O	-0.138
5	O	-0.138
6	H	0.127
7	H	0.127
8	H	0.111
9	H	0.111

	x	y	z
x	4.417	0.199	0.000
y	0.199	6.100	0.000
z	0.000	0.000	4.379

<r²>	83.357
(<r²>)^1/2	9.130

All results from a given calculation for C2H4O3 (trioxolane124)

using model chemistry: wB97X-D/TZVP

States and conformations

All results from a given calculation for C₂H₄O₃ (trioxolane124)