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	hartrees
Energy at 0K	-303.766557
Energy at 298.15K	-303.773153
HF Energy	-303.766557
Nuclear repulsion energy	194.409592

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3018	28.54
2	A'	3094	2940	45.55
3	A'	1544	1467	0.19
4	A'	1364	1296	0.31
5	A'	1261	1199	0.79
6	A'	1045	993	36.60
7	A'	977	929	11.76
8	A'	959	912	0.14
9	A'	875	832	0.43
10	A'	732	695	1.43
11	A'	422	401	4.50
12	A"	3160	3003	0.57
13	A"	3084	2930	26.35
14	A"	1526	1450	0.10
15	A"	1363	1296	3.37
16	A"	1241	1180	0.00
17	A"	1171	1113	0.01
18	A"	1067	1014	2.17
19	A"	778	740	47.25
20	A"	745	708	0.34
21	A"	119	113	4.45

Atom	x (Å)	y (Å)	z (Å)
O1	-0.554	-1.042	0.000
O2	0.137	-0.488	1.097
O3	0.137	-0.488	-1.097
C4	0.137	0.892	0.775
C5	0.137	0.892	-0.775
H6	1.043	1.316	1.215
H7	1.043	1.316	-1.215
H8	-0.750	1.400	1.173
H9	-0.750	1.400	-1.173

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4098	1.4098	2.1952	2.1952	3.0962	3.0962	2.7159	2.7159
O2	1.4098		2.1937	1.4171	2.3259	2.0221	3.0693	2.0871	3.0828
O3	1.4098	2.1937		2.3259	1.4171	3.0693	2.0221	3.0828	2.0871
C4	2.1952	1.4171	2.3259		1.5508	1.0926	2.2277	1.0967	2.2004
C5	2.1952	2.3259	1.4171	1.5508		2.2277	1.0926	2.2004	1.0967
H6	3.0962	2.0221	3.0693	1.0926	2.2277		2.4304	1.7952	2.9877
H7	3.0962	3.0693	2.0221	2.2277	1.0926	2.4304		2.9877	1.7952
H8	2.7159	2.0871	3.0828	1.0967	2.2004	1.7952	2.9877		2.3467
H9	2.7159	3.0828	2.0871	2.2004	1.0967	2.9877	1.7952	2.3467

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	101.893	O1	O3	C5	101.893
O2	O1	O3	102.159	O2	C4	C5	103.112
O2	C4	H6	106.653	O2	C4	H8	111.621
O3	C5	C4	103.112	O3	C5	H7	106.653
O3	C5	H9	111.621	C4	C5	H7	113.739
C4	C5	H9	111.279	C5	C4	H6	113.739
C5	C4	H8	111.279	H6	C4	H8	110.171
H7	C5	H9	110.171

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

using model chemistry: PBE1PBE/6-31G*

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	-0.063
2	O	-0.251
3	O	-0.251
4	C	-0.104
5	C	-0.104
6	H	0.201
7	H	0.201
8	H	0.186
9	H	0.186

	x	y	z	Total
	0.319	3.429	0.000	3.444
CHELPG
AIM
ESP

	x	y	z
x	4.002	0.349	0.000
y	0.349	4.785	0.000
z	0.000	0.000	5.038

<r²>	85.725
(<r²>)^1/2	9.259

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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