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	hartrees
Energy at 0K	-303.837557
Energy at 298.15K	-303.844170
HF Energy	-303.837557
Nuclear repulsion energy	194.735154

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3033	32.36
2	A'	3081	2953	55.03
3	A'	1530	1467	0.32
4	A'	1361	1305	0.01
5	A'	1266	1214	1.43
6	A'	1035	992	36.06
7	A'	969	929	15.06
8	A'	953	914	0.52
9	A'	873	836	0.45
10	A'	735	705	2.07
11	A'	425	407	4.76
12	A"	3147	3016	0.90
13	A"	3070	2942	28.66
14	A"	1513	1450	0.87
15	A"	1359	1302	3.09
16	A"	1244	1192	0.01
17	A"	1169	1121	0.03
18	A"	1058	1014	1.55
19	A"	773	741	44.56
20	A"	740	709	3.87
21	A"	121	116	4.86

Atom	x (Å)	y (Å)	z (Å)
O1	-0.550	-1.040	0.000
O2	0.137	-0.487	1.095
O3	0.137	-0.487	-1.095
C4	0.137	0.892	0.774
C5	0.137	0.892	-0.774
H6	1.040	1.314	1.215
H7	1.040	1.314	-1.215
H8	-0.752	1.391	1.174
H9	-0.752	1.391	-1.174

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4064	1.4064	2.1917	2.1917	3.0902	3.0902	2.7074	2.7074
O2	1.4064		2.1907	1.4150	2.3227	2.0183	3.0655	2.0786	3.0764
O3	1.4064	2.1907		2.3227	1.4150	3.0655	2.0183	3.0764	2.0786
C4	2.1917	1.4150	2.3227		1.5487	1.0904	2.2255	1.0946	2.1987
C5	2.1917	2.3227	1.4150	1.5487		2.2255	1.0904	2.1987	1.0946
H6	3.0902	2.0183	3.0655	1.0904	2.2255		2.4302	1.7937	2.9871
H7	3.0902	3.0655	2.0183	2.2255	1.0904	2.4302		2.9871	1.7937
H8	2.7074	2.0786	3.0764	1.0946	2.1987	1.7937	2.9871		2.3479
H9	2.7074	3.0764	2.0786	2.1987	1.0946	2.9871	1.7937	2.3479

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	101.935	O1	O3	C5	101.935
O2	O1	O3	102.304	O2	C4	C5	103.111
O2	C4	H6	106.616	O2	C4	H8	111.199
O3	C5	C4	103.111	O3	C5	H7	106.616
O3	C5	H9	111.199	C4	C5	H7	113.841
C4	C5	H9	111.410	C5	C4	H6	113.841
C5	C4	H8	111.410	H6	C4	H8	110.352
H7	C5	H9	110.352

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

using model chemistry: PBE1PBE/6-311G*

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	-0.068
2	O	-0.187
3	O	-0.187
4	C	-0.249
5	C	-0.249
6	H	0.241
7	H	0.241
8	H	0.229
9	H	0.229

	x	y	z	Total
	0.336	3.511	0.000	3.528
CHELPG
AIM
ESP

	x	y	z
x	4.065	0.337	0.000
y	0.337	4.932	0.000
z	0.000	0.000	5.224

<r²>	85.748
(<r²>)^1/2	9.260

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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