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	hartrees
Energy at 0K	-303.886827
Energy at 298.15K	-303.893461
HF Energy	-303.886827
Nuclear repulsion energy	194.891323

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3024	20.08
2	A'	3066	2948	52.32
3	A'	1513	1455	0.32
4	A'	1345	1294	0.33
5	A'	1248	1200	2.22
6	A'	1033	994	32.07
7	A'	975	938	15.97
8	A'	958	922	0.22
9	A'	866	833	0.17
10	A'	731	703	1.36
11	A'	420	404	4.16
12	A"	3128	3007	0.68
13	A"	3055	2938	18.52
14	A"	1498	1440	1.70
15	A"	1354	1302	2.10
16	A"	1232	1185	0.00
17	A"	1159	1114	0.09
18	A"	1053	1013	1.50
19	A"	789	759	47.34
20	A"	744	715	0.41
21	A"	125	120	3.65

Atom	x (Å)	y (Å)	z (Å)
O1	-0.545	-1.047	0.000
O2	0.135	-0.485	1.094
O3	0.135	-0.485	-1.094
C4	0.135	0.893	0.772
C5	0.135	0.893	-0.772
H6	1.038	1.320	1.208
H7	1.038	1.320	-1.208
H8	-0.751	1.395	1.169
H9	-0.751	1.395	-1.169

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4051	1.4051	2.1962	2.1962	3.0928	3.0928	2.7150	2.7150
O2	1.4051		2.1878	1.4154	2.3202	2.0216	3.0613	2.0799	3.0726
O3	1.4051	2.1878		2.3202	1.4154	3.0613	2.0216	3.0726	2.0799
C4	2.1962	1.4154	2.3202		1.5449	1.0892	2.2176	1.0931	2.1924
C5	2.1962	2.3202	1.4154	1.5449		2.2176	1.0892	2.1924	1.0931
H6	3.0928	2.0216	3.0613	1.0892	2.2176		2.4154	1.7911	2.9757
H7	3.0928	3.0613	2.0216	2.2176	1.0892	2.4154		2.9757	1.7911
H8	2.7150	2.0799	3.0726	1.0931	2.1924	1.7911	2.9757		2.3379
H9	2.7150	3.0726	2.0799	2.1924	1.0931	2.9757	1.7911	2.3379

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.271	O1	O3	C5	102.271
O2	O1	O3	102.252	O2	C4	C5	103.127
O2	C4	H6	106.918	O2	C4	H8	111.373
O3	C5	C4	103.127	O3	C5	H7	106.918
O3	C5	H9	111.373	C4	C5	H7	113.556
C4	C5	H9	111.270	C5	C4	H6	113.556
C5	C4	H8	111.270	H6	C4	H8	110.319
H7	C5	H9	110.319

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

using model chemistry: PBE1PBE/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	-0.186
2	O	-0.310
3	O	-0.310
4	C	-0.120
5	C	-0.120
6	H	0.296
7	H	0.296
8	H	0.228
9	H	0.228

	x	y	z	Total
	0.299	3.339	0.000	3.352
CHELPG
AIM
ESP

	x	y	z
x	5.003	0.293	0.000
y	0.293	6.023	0.000
z	0.000	0.000	6.219

<r²>	85.743
(<r²>)^1/2	9.260

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

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