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	hartrees
Energy at 0K	-302.570809
Energy at 298.15K	-302.577802
HF Energy	-302.570809
Nuclear repulsion energy	199.466539

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3300	3005	1.48
2	A	3217	2930	1.69
3	A	1659	1511	0.06
4	A	1558	1418	20.63
5	A	1334	1215	4.46
6	A	1265	1152	21.97
7	A	1222	1113	41.45
8	A	1086	989	20.08
9	A	1033	941	67.67
10	A	835	761	0.00
11	A	383	348	6.32
12	B	3301	3006	56.35
13	B	3214	2926	158.14
14	B	1646	1499	4.76
15	B	1488	1355	8.04
16	B	1332	1213	5.13
17	B	1253	1141	52.21
18	B	1230	1120	204.71
19	B	1087	990	4.21
20	B	797	726	3.54
21	B	183	167	20.81

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.163
C2	0.000	1.116	0.321
C3	0.000	-1.116	0.321
O4	-0.338	-0.608	-0.936
O5	0.338	0.608	-0.936
H6	-0.989	1.571	0.301
H7	0.989	-1.571	0.301
H8	0.769	1.825	0.611
H9	-0.769	-1.825	0.611

	O1	C2	C3	O4	O5	H6	H7	H8	H9
O1		1.3981	1.3981	2.2112	2.2112	2.0472	2.0472	2.0557	2.0557
C2	1.3981		2.2323	2.1601	1.3975	1.0891	2.8639	1.0853	3.0538
C3	1.3981	2.2323		1.3975	2.1601	2.8639	1.0891	3.0538	1.0853
O4	2.2112	2.1601	1.3975		1.3906	2.5890	2.0543	3.0883	2.0155
O5	2.2112	1.3975	2.1601	1.3906		2.0543	2.5890	2.0155	3.0883
H6	2.0472	1.0891	2.8639	2.5890	2.0543		3.7137	1.8031	3.4177
H7	2.0472	2.8639	1.0891	2.0543	2.5890	3.7137		3.4177	1.8031
H8	2.0557	1.0853	3.0538	3.0883	2.0155	1.8031	3.4177		3.9607
H9	2.0557	3.0538	1.0853	2.0155	3.0883	3.4177	1.8031	3.9607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	73.343	O1	C2	H6	110.170
O1	C2	H8	111.114	O1	C3	O5	73.343
O1	C3	H7	110.170	O1	C3	H9	111.114
C2	O1	C3	105.942	C2	O4	O5	39.333
C3	O5	O4	39.333	O4	C2	H6	100.422
O4	C2	H8	141.975	O5	C3	H7	100.422
O5	C3	H9	141.975	H6	C2	H8	112.041
H7	C3	H9	112.041

All results from a given calculation for C₂H₄O₃ (trioxolane124)

using model chemistry: HF/aug-cc-pVDZ

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	-0.870
2	C	1.372
3	C	1.372
4	O	-0.545
5	O	-0.545
6	H	-0.181
7	H	-0.181
8	H	-0.211
9	H	-0.211

	x	y	z
x	4.420	0.237	0.000
y	0.237	6.067	0.000
z	0.000	0.000	4.570

<r²>	82.294
(<r²>)^1/2	9.072

All results from a given calculation for C2H4O3 (trioxolane124)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄O₃ (trioxolane124)