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	hartrees
Energy at 0K	-302.442410
Energy at 298.15K	-302.448704
HF Energy	-302.442410
Nuclear repulsion energy	186.833215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3051	28.45
2	A'	3090	2982	27.50
3	A'	1562	1507	0.32
4	A'	1326	1280	0.27
5	A'	1220	1177	1.59
6	A'	939	906	2.91
7	A'	919	887	4.54
8	A'	890	859	10.95
9	A'	875	844	0.69
10	A'	642	619	1.26
11	A'	359	347	5.04
12	A"	3141	3031	0.00
13	A"	3079	2971	25.68
14	A"	1545	1491	0.44
15	A"	1348	1301	16.59
16	A"	1250	1206	0.70
17	A"	1119	1080	0.01
18	A"	946	913	9.77
19	A"	790	762	29.60
20	A"	695	671	3.59
21	A"	51	49	4.12

Atom	x (Å)	y (Å)	z (Å)
O1	-0.564	-1.103	0.000
O2	0.140	-0.489	1.143
O3	0.140	-0.489	-1.143
C4	0.140	0.922	0.787
C5	0.140	0.922	-0.787
H6	1.041	1.358	1.215
H7	1.041	1.358	-1.215
H8	-0.747	1.433	1.170
H9	-0.747	1.433	-1.170

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4760	1.4760	2.2838	2.2838	3.1794	3.1794	2.7989	2.7989
O2	1.4760		2.2858	1.4557	2.3906	2.0562	3.1280	2.1170	3.1355
O3	1.4760	2.2858		2.3906	1.4557	3.1280	2.0562	3.1355	2.1170
C4	2.2838	1.4557	2.3906		1.5731	1.0888	2.2381	1.0928	2.2080
C5	2.2838	2.3906	1.4557	1.5731		2.2381	1.0888	2.2080	1.0928
H6	3.1794	2.0562	3.1280	1.0888	2.2381		2.4307	1.7900	2.9820
H7	3.1794	3.1280	2.0562	2.2381	1.0888	2.4307		2.9820	1.7900
H8	2.7989	2.1170	3.1355	1.0928	2.2080	1.7900	2.9820		2.3402
H9	2.7989	3.1355	2.1170	2.2080	1.0928	2.9820	1.7900	2.3402

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.337	O1	O3	C5	102.337
O2	O1	O3	101.489	O2	C4	C5	104.170
O2	C4	H6	106.934	O2	C4	H8	111.547
O3	C5	C4	104.170	O3	C5	H7	106.934
O3	C5	H9	111.547	C4	C5	H7	113.192
C4	C5	H9	110.547	C5	C4	H6	113.192
C5	C4	H8	110.547	H6	C4	H8	110.269
H7	C5	H9	110.269

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

using model chemistry: B3LYP/3-21G

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	-0.053
2	O	-0.251
3	O	-0.251
4	C	-0.170
5	C	-0.170
6	H	0.231
7	H	0.231
8	H	0.216
9	H	0.216

	x	y	z	Total
	0.308	3.769	0.000	3.782
CHELPG
AIM
ESP

	x	y	z
x	3.605	0.509	0.000
y	0.509	4.587	0.000
z	0.000	0.000	4.928

<r²>	90.913
(<r²>)^1/2	9.535

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

using model chemistry: B3LYP/3-21G

States and conformations

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