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	hartrees
Energy at 0K	-304.247170
Energy at 298.15K	-304.253902
HF Energy	-304.247170
Nuclear repulsion energy	195.980538

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3113	3008	0.83
2	A	3027	2925	0.65
3	A	1547	1494	0.08
4	A	1437	1388	13.28
5	A	1235	1194	2.62
6	A	1159	1120	0.02
7	A	1043	1007	28.28
8	A	962	929	74.12
9	A	852	823	13.61
10	A	758	732	0.66
11	A	381	368	6.96
12	B	3112	3007	57.32
13	B	3025	2923	163.99
14	B	1535	1483	3.03
15	B	1381	1334	3.38
16	B	1230	1189	4.88
17	B	1155	1116	13.37
18	B	1095	1058	190.62
19	B	932	901	5.86
20	B	716	692	2.13
21	B	174	168	16.47

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.187
C2	0.000	1.124	0.322
C3	0.000	-1.124	0.322
O4	-0.371	-0.630	-0.949
O5	0.371	0.630	-0.949
H6	-0.999	1.574	0.294
H7	0.999	-1.574	0.294
H8	0.767	1.843	0.616
H9	-0.767	-1.843	0.616

	O1	C2	C3	O4	O5	H6	H7	H8	H9
O1		1.4184	1.4184	2.2569	2.2569	2.0673	2.0673	2.0767	2.0767
C2	1.4184		2.2484	2.1973	1.4128	1.0960	2.8777	1.0920	3.0792
C3	1.4184	2.2484		1.4128	2.1973	2.8777	1.0960	3.0792	1.0920
O4	2.2569	2.1973	1.4128		1.4616	2.6071	2.0766	3.1399	2.0193
O5	2.2569	1.4128	2.1973	1.4616		2.0766	2.6071	2.0193	3.1399
H6	2.0673	1.0960	2.8777	2.6071	2.0766		3.7291	1.8152	3.4408
H7	2.0673	2.8777	1.0960	2.0766	2.6071	3.7291		3.4408	1.8152
H8	2.0767	1.0920	3.0792	3.1399	2.0193	1.8152	3.4408		3.9934
H9	2.0767	3.0792	1.0920	2.0193	3.1399	3.4408	1.8152	3.9934

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	73.732	O1	C2	H6	109.945
O1	C2	H8	110.968	O1	C3	O5	73.732
O1	C3	H7	109.945	O1	C3	H9	110.968
C2	O1	C3	104.856	C2	O4	O5	39.330
C3	O5	O4	39.330	O4	C2	H6	99.177
O4	C2	H8	143.128	O5	C3	H7	99.177
O5	C3	H9	143.128	H6	C2	H8	112.126
H7	C3	H9	112.126

All results from a given calculation for C₂H₄O₃ (trioxolane124)

using model chemistry: B3LYP/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	-0.345
2	C	-0.032
3	C	-0.032
4	O	-0.212
5	O	-0.212
6	H	0.202
7	H	0.202
8	H	0.214
9	H	0.214

	x	y	z
x	4.033	0.251	0.000
y	0.251	6.015	0.000
z	0.000	0.000	3.956

<r²>	84.320
(<r²>)^1/2	9.183

All results from a given calculation for C2H4O3 (trioxolane124)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for C₂H₄O₃ (trioxolane124)