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	hartrees
Energy at 0K	-304.011056
Energy at 298.15K	-304.017722
HF Energy	-304.011056
Nuclear repulsion energy	194.201575

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	3028	23.84
2	A'	3096	2948	49.80
3	A'	1542	1468	0.17
4	A'	1370	1304	0.01
5	A'	1262	1201	1.60
6	A'	1042	992	34.45
7	A'	978	931	17.01
8	A'	960	914	1.26
9	A'	888	845	0.30
10	A'	735	700	1.47
11	A'	422	402	4.64
12	A"	3164	3013	0.42
13	A"	3087	2940	22.82
14	A"	1524	1451	1.01
15	A"	1369	1303	2.20
16	A"	1243	1184	0.01
17	A"	1174	1118	0.02
18	A"	1060	1009	2.35
19	A"	809	770	48.56
20	A"	749	714	1.66
21	A"	140	133	4.45

Atom	x (Å)	y (Å)	z (Å)
O1	-0.545	-1.053	0.000
O2	0.135	-0.486	1.097
O3	0.135	-0.486	-1.097
C4	0.135	0.897	0.777
C5	0.135	0.897	-0.777
H6	1.040	1.321	1.214
H7	1.040	1.321	-1.214
H8	-0.753	1.397	1.178
H9	-0.753	1.397	-1.178

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4093	1.4093	2.2065	2.2065	3.1024	3.1024	2.7258	2.7258
O2	1.4093		2.1931	1.4201	2.3287	2.0250	3.0704	2.0836	3.0834
O3	1.4093	2.1931		2.3287	1.4201	3.0704	2.0250	3.0834	2.0836
C4	2.2065	1.4201	2.3287		1.5531	1.0912	2.2277	1.0952	2.2042
C5	2.2065	2.3287	1.4201	1.5531		2.2277	1.0912	2.2042	1.0952
H6	3.1024	2.0250	3.0704	1.0912	2.2277		2.4287	1.7954	2.9908
H7	3.1024	3.0704	2.0250	2.2277	1.0912	2.4287		2.9908	1.7954
H8	2.7258	2.0836	3.0834	1.0952	2.2042	1.7954	2.9908		2.3557
H9	2.7258	3.0834	2.0836	2.2042	1.0952	2.9908	1.7954	2.3557

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.490	O1	O3	C5	102.490
O2	O1	O3	102.167	O2	C4	C5	103.022
O2	C4	H6	106.752	O2	C4	H8	111.199
O3	C5	C4	103.022	O3	C5	H7	106.752
O3	C5	H9	111.199	C4	C5	H7	113.654
C4	C5	H9	111.494	C5	C4	H6	113.654
C5	C4	H8	111.494	H6	C4	H8	110.402
H7	C5	H9	110.402

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

using model chemistry: wB97X-D/6-31+G**

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	0.002
2	O	-0.201
3	O	-0.201
4	C	-0.139
5	C	-0.139
6	H	0.176
7	H	0.176
8	H	0.163
9	H	0.163

	x	y	z	Total
	0.327	3.753	0.000	3.768
CHELPG
AIM
ESP

	x	y	z
x	4.680	0.284	0.000
y	0.284	5.478	0.000
z	0.000	0.000	5.759

<r²>	86.265
(<r²>)^1/2	9.288

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

using model chemistry: wB97X-D/6-31+G**

States and conformations

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