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	hartrees
Energy at 0K	-304.238840
Energy at 298.15K	-304.245367
HF Energy	-304.238840
Nuclear repulsion energy	193.139393

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	3023	24.86
2	A'	3047	2952	54.90
3	A'	1519	1472	0.18
4	A'	1344	1302	0.18
5	A'	1241	1202	1.72
6	A'	988	958	29.39
7	A'	938	909	14.84
8	A'	917	888	1.77
9	A'	868	841	0.42
10	A'	709	687	1.49
11	A'	403	390	3.94
12	A"	3103	3006	0.90
13	A"	3036	2942	21.34
14	A"	1506	1459	0.81
15	A"	1357	1315	2.22
16	A"	1230	1192	0.03
17	A"	1158	1122	0.05
18	A"	1014	982	1.87
19	A"	751	728	34.39
20	A"	701	679	14.01
21	A"	118	115	4.00

Atom	x (Å)	y (Å)	z (Å)
O1	-0.538	-1.066	0.000
O2	0.134	-0.484	1.105
O3	0.134	-0.484	-1.105
C4	0.134	0.901	0.777
C5	0.134	0.901	-0.777
H6	1.032	1.330	1.212
H7	1.032	1.330	-1.212
H8	-0.751	1.403	1.171
H9	-0.751	1.403	-1.171

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4184	1.4184	2.2188	2.2188	3.1111	3.1111	2.7409	2.7409
O2	1.4184		2.2110	1.4231	2.3368	2.0276	3.0776	2.0851	3.0864
O3	1.4184	2.2110		2.3368	1.4231	3.0776	2.0276	3.0864	2.0851
C4	2.2188	1.4231	2.3368		1.5539	1.0871	2.2247	1.0912	2.1977
C5	2.2188	2.3368	1.4231	1.5539		2.2247	1.0871	2.1977	1.0912
H6	3.1111	2.0276	3.0776	1.0871	2.2247		2.4246	1.7857	2.9778
H7	3.1111	3.0776	2.0276	2.2247	1.0871	2.4246		2.9778	1.7857
H8	2.7409	2.0851	3.0864	1.0912	2.1977	1.7857	2.9778		2.3419
H9	2.7409	3.0864	2.0851	2.1977	1.0912	2.9778	1.7857	2.3419

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.675	O1	O3	C5	102.675
O2	O1	O3	102.405	O2	C4	C5	103.348
O2	C4	H6	106.988	O2	C4	H8	111.368
O3	C5	C4	103.348	O3	C5	H7	106.988
O3	C5	H9	111.368	C4	C5	H7	113.608
C4	C5	H9	111.167	C5	C4	H6	113.608
C5	C4	H8	111.167	H6	C4	H8	110.120
H7	C5	H9	110.120

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

using model chemistry: B3LYP/cc-pVQZ

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	-0.051
2	O	-0.189
3	O	-0.189
4	C	0.093
5	C	0.093
6	H	0.072
7	H	0.072
8	H	0.050
9	H	0.050

	x	y	z	Total
	0.307	3.397	0.000	3.411
CHELPG
AIM
ESP

	x	y	z
x	4.745	0.348	0.000
y	0.348	5.844	0.000
z	0.000	0.000	6.099

<r²>	87.006
(<r²>)^1/2	9.328

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

using model chemistry: B3LYP/cc-pVQZ

States and conformations

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