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	hartrees
Energy at 0K	-304.151088
Energy at 298.15K	-304.157925
HF Energy	-304.151088
Nuclear repulsion energy	197.515537

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3138	3001	0.82
2	A	3041	2908	0.53
3	A	1552	1485	0.12
4	A	1440	1378	13.97
5	A	1244	1190	3.87
6	A	1170	1119	0.00
7	A	1087	1040	35.71
8	A	1003	959	52.36
9	A	927	887	32.04
10	A	778	744	0.15
11	A	390	373	7.31
12	B	3137	3001	46.69
13	B	3038	2906	149.10
14	B	1540	1473	1.97
15	B	1382	1321	4.60
16	B	1240	1186	6.00
17	B	1167	1116	14.19
18	B	1135	1086	201.06
19	B	977	934	4.14
20	B	739	707	2.99
21	B	183	175	17.62

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.178
C2	0.000	1.116	0.322
C3	0.000	-1.116	0.322
O4	0.355	0.614	-0.944
O5	-0.355	-0.614	-0.944
H6	0.771	1.833	0.607
H7	-0.771	-1.833	0.607
H8	-0.996	1.577	0.301
H9	0.996	-1.577	0.301

	O1	C2	C3	O4	O5	H6	H7	H8	H9
O1		1.4063	1.4063	2.2374	2.2374	2.0690	2.0690	2.0606	2.0606
C2	1.4063		2.2310	1.4070	2.1722	1.0914	3.0610	1.0976	2.8705
C3	1.4063	2.2310		2.1722	1.4070	3.0610	1.0914	2.8705	1.0976
O4	2.2374	1.4070	2.1722		1.4182	2.0162	3.1082	2.0742	2.6000
O5	2.2374	2.1722	1.4070	1.4182		3.1082	2.0162	2.6000	2.0742
H6	2.0690	1.0914	3.0610	2.0162	3.1082		3.9773	1.8117	3.4306
H7	2.0690	3.0610	1.0914	3.1082	2.0162	3.9773		3.4306	1.8117
H8	2.0606	1.0976	2.8705	2.0742	2.6000	1.8117	3.4306		3.7295
H9	2.0606	2.8705	1.0976	2.6000	2.0742	3.4306	1.8117	3.7295

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	105.367	O1	C2	H6	111.233
O1	C2	H8	110.153	O1	C3	O5	105.367
O1	C3	H7	111.233	O1	C3	H9	110.153
C2	O1	C3	104.970	C2	O4	O5	100.508
C3	O5	O4	100.508	O4	C2	H6	106.931
O4	C2	H8	111.226	O5	C3	H7	106.931
O5	C3	H9	111.226	H6	C2	H8	111.713
H7	C3	H9	111.713

All results from a given calculation for C₂H₄O₃ (trioxolane124)

using model chemistry: wB97X-D/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	-0.367
2	C	0.153
3	C	0.153
4	O	-0.221
5	O	-0.221
6	H	0.130
7	H	0.130
8	H	0.121
9	H	0.121

	x	y	z
x	3.999	0.225	0.000
y	0.225	5.840	0.000
z	0.000	0.000	3.919

<r²>	83.164
(<r²>)^1/2	9.119

All results from a given calculation for C2H4O3 (trioxolane124)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₂H₄O₃ (trioxolane124)