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	hartrees
Energy at 0K	-61.539063
Energy at 298.15K	-61.545741
HF Energy	-61.539063
Nuclear repulsion energy	108.804506

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3103	3008	0.89
2	A	3019	2927	0.91
3	A	1533	1486	0.02
4	A	1428	1384	20.42
5	A	1218	1181	3.49
6	A	1144	1109	0.08
7	A	1039	1007	32.56
8	A	957	927	67.66
9	A	869	843	20.35
10	A	741	719	0.31
11	A	369	358	6.84
12	B	3102	3007	66.84
13	B	3016	2924	173.16
14	B	1522	1475	4.99
15	B	1369	1327	3.47
16	B	1211	1174	4.58
17	B	1140	1105	12.02
18	B	1087	1054	192.20
19	B	928	900	5.07
20	B	698	676	2.02
21	B	163	158	17.66

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.199
C2	0.000	1.134	0.325
C3	0.000	-1.134	0.325
O4	-0.376	-0.631	-0.957
O5	0.376	0.631	-0.957
H6	-1.004	1.583	0.295
H7	1.004	-1.583	0.295
H8	0.769	1.857	0.621
H9	-0.769	-1.857	0.621

	O1	C2	C3	O4	O5	H6	H7	H8	H9
O1		1.4314	1.4314	2.2777	2.2777	2.0810	2.0810	2.0914	2.0914
C2	1.4314		2.2673	2.2136	1.4273	1.1004	2.8964	1.0969	3.1024
C3	1.4314	2.2673		1.4273	2.2136	2.8964	1.1004	3.1024	1.0969
O4	2.2777	2.2136	1.4273		1.4696	2.6202	2.0923	3.1617	2.0371
O5	2.2777	1.4273	2.2136	1.4696		2.0923	2.6202	2.0371	3.1617
H6	2.0810	1.1004	2.8964	2.6202	2.0923		3.7491	1.8238	3.4636
H7	2.0810	2.8964	1.1004	2.0923	2.6202	3.7491		3.4636	1.8238
H8	2.0914	1.0969	3.1024	3.1617	2.0371	1.8238	3.4636		4.0203
H9	2.0914	3.1024	1.0969	2.0371	3.1617	3.4636	1.8238	4.0203

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	73.865	O1	C2	H6	109.875
O1	C2	H8	110.930	O1	C3	O5	73.865
O1	C3	H7	109.875	O1	C3	H9	110.930
C2	O1	C3	104.745	C2	O4	O5	39.469
C3	O5	O4	39.469	O4	C2	H6	98.910
O4	C2	H8	143.288	O5	C3	H7	98.910
O5	C3	H9	143.288	H6	C2	H8	112.205
H7	C3	H9	112.205

All results from a given calculation for C₂H₄O₃ (trioxolane124)

using model chemistry: B3LYP/CEP-121G*

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	-0.276
2	C	-0.016
3	C	-0.016
4	O	-0.172
5	O	-0.172
6	H	0.153
7	H	0.153
8	H	0.173
9	H	0.173

	x	y	z
x	4.382	0.255	0.000
y	0.255	6.401	0.000
z	0.000	0.000	4.270

<r²>	71.125
(<r²>)^1/2	8.434

All results from a given calculation for C2H4O3 (trioxolane124)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for C₂H₄O₃ (trioxolane124)