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	hartrees
Energy at 0K	-303.604650
Energy at 298.15K	-303.611335
HF Energy	-302.546832
Nuclear repulsion energy	194.804615

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	2969	24.50
2	A'	3103	2897	44.51
3	A'	1549	1446	0.13
4	A'	1384	1292	0.07
5	A'	1274	1189	2.50
6	A'	1080	1009	37.03
7	A'	980	915	15.19
8	A'	971	907	1.46
9	A'	877	819	0.67
10	A'	739	690	1.73
11	A'	417	389	3.90
12	A"	3161	2952	0.66
13	A"	3092	2887	20.61
14	A"	1531	1429	0.78
15	A"	1388	1296	1.06
16	A"	1259	1176	0.00
17	A"	1184	1105	0.12
18	A"	1085	1013	2.88
19	A"	869	811	25.76
20	A"	755	705	6.94
21	A"	121	113	2.91

Atom	x (Å)	y (Å)	z (Å)
O1	-0.551	-1.043	0.000
O2	0.137	-0.488	1.094
O3	0.137	-0.488	-1.094
C4	0.137	0.893	0.773
C5	0.137	0.893	-0.773
H6	1.036	1.322	1.205
H7	1.036	1.322	-1.205
H8	-0.747	1.392	1.169
H9	-0.747	1.392	-1.169

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4064	1.4064	2.1951	2.1951	3.0923	3.0923	2.7080	2.7080
O2	1.4064		2.1875	1.4174	2.3219	2.0235	3.0603	2.0785	3.0717
O3	1.4064	2.1875		2.3219	1.4174	3.0603	2.0235	3.0717	2.0785
C4	2.1951	1.4174	2.3219		1.5461	1.0860	2.2147	1.0896	2.1916
C5	2.1951	2.3219	1.4174	1.5461		2.2147	1.0860	2.1916	1.0896
H6	3.0923	2.0235	3.0603	1.0860	2.2147		2.4096	1.7853	2.9702
H7	3.0923	3.0603	2.0235	2.2147	1.0860	2.4096		2.9702	1.7853
H8	2.7080	2.0785	3.0717	1.0896	2.1916	1.7853	2.9702		2.3385
H9	2.7080	3.0717	2.0785	2.1916	1.0896	2.9702	1.7853	2.3385

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.035	O1	O3	C5	102.035
O2	O1	O3	102.098	O2	C4	C5	103.076
O2	C4	H6	107.121	O2	C4	H8	111.332
O3	C5	C4	103.076	O3	C5	H7	107.121
O3	C5	H9	111.332	C4	C5	H7	113.427
C4	C5	H9	111.322	C5	C4	H6	113.427
C5	C4	H8	111.322	H6	C4	H8	110.291
H7	C5	H9	110.291

All results from a given calculation for C₂H₄O₃ (1,2,3-trioxolane)

using model chemistry: CCD/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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All results from a given calculation for C2H4O3 (1,2,3-trioxolane)

using model chemistry: CCD/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄O₃ (1,2,3-trioxolane)