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	hartrees
Energy at 0K	-302.701771
Energy at 298.15K	-302.708258
HF Energy	-302.701771
Nuclear repulsion energy	194.930183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3050	3017	10.91
2	A'	2962	2930	47.29
3	A'	1434	1418	1.10
4	A'	1274	1260	0.29
5	A'	1200	1187	1.36
6	A'	1003	992	35.81
7	A'	947	937	2.05
8	A'	911	901	0.98
9	A'	835	826	0.41
10	A'	708	700	0.83
11	A'	435	431	4.58
12	A"	3035	3002	0.19
13	A"	2953	2921	17.12
14	A"	1418	1403	2.81
15	A"	1287	1273	4.32
16	A"	1167	1154	0.01
17	A"	1114	1101	0.12
18	A"	1038	1026	0.39
19	A"	734	726	18.39
20	A"	607	600	54.05
21	A"	124	123	6.05

Atom	x (Å)	y (Å)	z (Å)
O1	-0.566	-1.029	0.000
O2	0.140	-0.488	1.091
O3	0.140	-0.488	-1.091
C4	0.140	0.885	0.770
C5	0.140	0.885	-0.770
H6	1.052	1.310	1.207
H7	1.052	1.310	-1.207
H8	-0.752	1.396	1.164
H9	-0.752	1.396	-1.164

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4075	1.4075	2.1801	2.1801	3.0894	3.0894	2.6966	2.6966
O2	1.4075		2.1814	1.4092	2.3120	2.0189	3.0565	2.0859	3.0709
O3	1.4075	2.1814		2.3120	1.4092	3.0565	2.0189	3.0709	2.0859
C4	2.1801	1.4092	2.3120		1.5399	1.0970	2.2183	1.1016	2.1907
C5	2.1801	2.3120	1.4092	1.5399		2.2183	1.0970	2.1907	1.1016
H6	3.0894	2.0189	3.0565	1.0970	2.2183		2.4140	1.8067	2.9809
H7	3.0894	3.0565	2.0189	2.2183	1.0970	2.4140		2.9809	1.8067
H8	2.6966	2.0859	3.0709	1.1016	2.1907	1.8067	2.9809		2.3286
H9	2.6966	3.0709	2.0859	2.1907	1.1016	2.9809	1.8067	2.3286

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	101.423	O1	O3	C5	101.423
O2	O1	O3	101.594	O2	C4	C5	103.157
O2	C4	H6	106.662	O2	C4	H8	111.767
O3	C5	C4	103.157	O3	C5	H7	106.662
O3	C5	H9	111.767	C4	C5	H7	113.480
C4	C5	H9	110.976	C5	C4	H6	113.480
C5	C4	H8	110.976	H6	C4	H8	110.528
H7	C5	H9	110.528

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

using model chemistry: LSDA/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	-0.050
2	O	-0.118
3	O	-0.118
4	C	-0.046
5	C	-0.046
6	H	0.102
7	H	0.102
8	H	0.087
9	H	0.087

	x	y	z	Total
	0.363	3.225	0.000	3.245
CHELPG
AIM
ESP

	x	y	z
x	4.692	0.322	0.000
y	0.322	5.712	0.000
z	0.000	0.000	5.954

<r²>	85.584
(<r²>)^1/2	9.251

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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