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	hartrees
Energy at 0K	-304.060476
Energy at 298.15K	-304.066751
HF Energy	-304.060476
Nuclear repulsion energy	190.083849

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3037	3021	33.15
2	A'	2959	2942	57.30
3	A'	1469	1461	0.42
4	A'	1291	1284	0.17
5	A'	1194	1188	1.12
6	A'	922	917	28.45
7	A'	894	889	5.06
8	A'	842	837	0.35
9	A'	830	826	0.79
10	A'	663	660	1.29
11	A'	393	391	3.57
12	A"	3020	3003	1.16
13	A"	2947	2931	29.67
14	A"	1456	1448	0.01
15	A"	1304	1297	1.33
16	A"	1177	1170	0.00
17	A"	1117	1111	0.01
18	A"	963	958	1.41
19	A"	712	708	16.36
20	A"	537	534	39.48
21	A"	110	110	5.53

Atom	x (Å)	y (Å)	z (Å)
O1	-0.549	-1.074	0.000
O2	0.136	-0.489	1.122
O3	0.136	-0.489	-1.122
C4	0.136	0.907	0.787
C5	0.136	0.907	-0.787
H6	1.043	1.341	1.228
H7	1.043	1.341	-1.228
H8	-0.756	1.423	1.179
H9	-0.756	1.423	-1.179

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4387	1.4387	2.2385	2.2385	3.1419	3.1419	2.7691	2.7691
O2	1.4387		2.2443	1.4358	2.3648	2.0449	3.1137	2.1110	3.1222
O3	1.4387	2.2443		2.3648	1.4358	3.1137	2.0449	3.1222	2.1110
C4	2.2385	1.4358	2.3648		1.5732	1.0981	2.2518	1.1030	2.2195
C5	2.2385	2.3648	1.4358	1.5732		2.2518	1.0981	2.2195	1.1030
H6	3.1419	2.0449	3.1137	1.0981	2.2518		2.4566	1.8018	3.0065
H7	3.1419	3.1137	2.0449	2.2518	1.0981	2.4566		3.0065	1.8018
H8	2.7691	2.1110	3.1222	1.1030	2.2195	1.8018	3.0065		2.3580
H9	2.7691	3.1222	2.1110	2.2195	1.1030	3.0065	1.8018	2.3580

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.289	O1	O3	C5	102.289
O2	O1	O3	102.511	O2	C4	C5	103.515
O2	C4	H6	106.855	O2	C4	H8	111.838
O3	C5	C4	103.515	O3	C5	H7	106.855
O3	C5	H9	111.838	C4	C5	H7	113.719
C4	C5	H9	110.841	C5	C4	H6	113.719
C5	C4	H8	110.841	H6	C4	H8	109.888
H7	C5	H9	109.888

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

using model chemistry: BLYP/6-31G(2df,p)

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	-0.107
2	O	-0.108
3	O	-0.108
4	C	-0.058
5	C	-0.058
6	H	0.117
7	H	0.117
8	H	0.103
9	H	0.103

	x	y	z	Total
	0.330	3.066	0.000	3.084
CHELPG
AIM
ESP

	x	y	z
x	4.434	0.390	0.000
y	0.390	5.433	0.000
z	0.000	0.000	5.674

<r²>	88.732
(<r²>)^1/2	9.420

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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