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	hartrees
Energy at 0K	-304.191875
Energy at 298.15K	-304.198709
HF Energy	-304.191875
Nuclear repulsion energy	197.655597

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3132	2996	0.28
2	A	3039	2907	0.69
3	A	1553	1486	0.08
4	A	1429	1367	9.38
5	A	1241	1187	4.36
6	A	1172	1121	0.05
7	A	1089	1042	34.82
8	A	1001	958	49.15
9	A	936	895	37.62
10	A	771	737	0.27
11	A	383	367	6.61
12	B	3131	2995	34.47
13	B	3038	2906	136.21
14	B	1543	1476	1.10
15	B	1379	1319	7.10
16	B	1237	1183	4.66
17	B	1169	1118	11.38
18	B	1131	1082	186.73
19	B	974	932	5.15
20	B	733	702	2.15
21	B	184	176	17.28

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.176
C2	0.000	1.116	0.322
C3	0.000	-1.116	0.322
O4	0.353	0.615	-0.944
O5	-0.353	-0.615	-0.944
H6	0.769	1.832	0.611
H7	-0.769	-1.832	0.611
H8	-0.994	1.575	0.303
H9	0.994	-1.575	0.303

	O1	C2	C3	O4	O5	H6	H7	H8	H9
O1		1.4053	1.4053	2.2355	2.2355	2.0656	2.0656	2.0569	2.0569
C2	1.4053		2.2316	1.4060	2.1731	1.0895	3.0599	1.0953	2.8685
C3	1.4053	2.2316		2.1731	1.4060	3.0599	1.0895	2.8685	1.0953
O4	2.2355	1.4060	2.1731		1.4183	2.0173	3.1084	2.0714	2.6005
O5	2.2355	2.1731	1.4060	1.4183		3.1084	2.0173	2.6005	2.0714
H6	2.0656	1.0895	3.0599	2.0173	3.1084		3.9733	1.8079	3.4280
H7	2.0656	3.0599	1.0895	3.1084	2.0173	3.9733		3.4280	1.8079
H8	2.0569	1.0953	2.8685	2.0714	2.6005	1.8079	3.4280		3.7249
H9	2.0569	2.8685	1.0953	2.6005	2.0714	3.4280	1.8079	3.7249

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	105.342	O1	C2	H6	111.150
O1	C2	H8	110.065	O1	C3	O5	105.342
O1	C3	H7	111.150	O1	C3	H9	110.065
C2	O1	C3	105.113	C2	O4	O5	100.602
C3	O5	O4	100.602	O4	C2	H6	107.189
O4	C2	H8	111.206	O5	C3	H7	107.189
O5	C3	H9	111.206	H6	C2	H8	111.680
H7	C3	H9	111.680

All results from a given calculation for C₂H₄O₃ (trioxolane124)

using model chemistry: wB97X-D/aug-cc-pVTZ

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	-0.496
2	C	0.075
3	C	0.075
4	O	-0.380
5	O	-0.380
6	H	0.279
7	H	0.279
8	H	0.274
9	H	0.274

	x	y	z
x	4.919	0.202	0.000
y	0.202	6.563	0.000
z	0.000	0.000	5.158

<r²>	83.210
(<r²>)^1/2	9.122

All results from a given calculation for C2H4O3 (trioxolane124)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄O₃ (trioxolane124)