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	hartrees
Energy at 0K	-298.574931
Energy at 298.15K	-298.581327
HF Energy	-298.574931
Nuclear repulsion energy	188.990525

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3395	3040	1.96
2	A'	3259	2918	4.81
3	A'	1603	1436	0.87
4	A'	1339	1199	0.67
5	A'	1235	1106	2.13
6	A'	1124	1007	0.76
7	A'	1005	900	1.68
8	A'	993	889	0.78
9	A'	882	790	0.71
10	A'	692	620	0.53
11	A'	416	372	3.45
12	A"	3386	3032	1.83
13	A"	3257	2916	1.69
14	A"	1592	1425	0.40
15	A"	1372	1228	7.80
16	A"	1252	1121	0.08
17	A"	1152	1031	0.17
18	A"	1039	930	3.43
19	A"	947	848	37.24
20	A"	725	649	2.67
21	A"	161	144	2.75

Atom	x (Å)	y (Å)	z (Å)
O1	-0.566	-1.078	0.000
O2	0.140	-0.505	1.135
O3	0.140	-0.505	-1.135
C4	0.140	0.921	0.789
C5	0.140	0.921	-0.789
H6	1.057	1.367	1.222
H7	1.057	1.367	-1.222
H8	-0.755	1.459	1.177
H9	-0.755	1.459	-1.177

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4545	1.4545	2.2625	2.2625	3.1794	3.1794	2.8032	2.8032
O2	1.4545		2.2703	1.4681	2.3953	2.0871	3.1470	2.1591	3.1632
O3	1.4545	2.2703		2.3953	1.4681	3.1470	2.0871	3.1632	2.1591
C4	2.2625	1.4681	2.3953		1.5779	1.1079	2.2546	1.1137	2.2259
C5	2.2625	2.3953	1.4681	1.5779		2.2546	1.1079	2.2259	1.1137
H6	3.1794	2.0871	3.1470	1.1079	2.2546		2.4436	1.8147	3.0075
H7	3.1794	3.1470	2.0871	2.2546	1.1079	2.4436		3.0075	1.8147
H8	2.8032	2.1591	3.1632	1.1137	2.2259	1.8147	3.0075		2.3540
H9	2.8032	3.1632	2.1591	2.2259	1.1137	3.0075	1.8147	2.3540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	101.454	O1	O3	C5	101.454
O2	O1	O3	102.604	O2	C4	C5	103.640
O2	C4	H6	107.406	O2	C4	H8	112.774
O3	C5	C4	103.640	O3	C5	H7	107.406
O3	C5	H9	112.774	C4	C5	H7	112.999
C4	C5	H9	110.392	C5	C4	H6	112.999
C5	C4	H8	110.392	H6	C4	H8	109.538
H7	C5	H9	109.538

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

using model chemistry: LSDA/STO-3G

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	-0.024
2	O	-0.087
3	O	-0.087
4	C	-0.115
5	C	-0.115
6	H	0.112
7	H	0.112
8	H	0.102
9	H	0.102

	x	y	z	Total
	0.166	2.421	0.000	2.427
CHELPG
AIM
ESP

	x	y	z
x	2.016	0.366	0.000
y	0.366	2.958	0.000
z	0.000	0.000	3.057

<r²>	87.911
(<r²>)^1/2	9.376

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

using model chemistry: LSDA/STO-3G

States and conformations

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