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	hartrees
Energy at 0K	-61.455537
Energy at 298.15K	-61.461981
HF Energy	-61.455537
Nuclear repulsion energy	107.013280

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3034	56.55
2	A'	3066	2961	73.03
3	A'	1514	1462	0.32
4	A'	1340	1294	0.07
5	A'	1223	1181	0.32
6	A'	992	958	32.00
7	A'	930	898	13.99
8	A'	921	890	3.43
9	A'	848	819	0.01
10	A'	691	667	1.47
11	A'	388	375	4.60
12	A"	3118	3011	1.42
13	A"	3055	2950	33.18
14	A"	1496	1445	0.08
15	A"	1330	1284	2.88
16	A"	1206	1165	0.00
17	A"	1138	1099	0.01
18	A"	1009	974	2.14
19	A"	753	727	50.25
20	A"	710	686	0.34
21	A"	109	106	4.01

Atom	x (Å)	y (Å)	z (Å)
O1	-0.544	-1.074	0.000
O2	0.135	-0.489	1.118
O3	0.135	-0.489	-1.118
C4	0.135	0.909	0.789
C5	0.135	0.909	-0.789
H6	1.045	1.343	1.231
H7	1.045	1.343	-1.231
H8	-0.761	1.416	1.191
H9	-0.761	1.416	-1.191

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4323	1.4323	2.2390	2.2390	3.1434	3.1434	2.7683	2.7683
O2	1.4323		2.2355	1.4365	2.3641	2.0490	3.1151	2.1068	3.1244
O3	1.4323	2.2355		2.3641	1.4365	3.1151	2.0490	3.1244	2.1068
C4	2.2390	1.4365	2.3641		1.5771	1.1013	2.2576	1.1053	2.2309
C5	2.2390	2.3641	1.4365	1.5771		2.2576	1.1013	2.2309	1.1053
H6	3.1434	2.0490	3.1151	1.1013	2.2576		2.4628	1.8080	3.0222
H7	3.1434	3.1151	2.0490	2.2576	1.1013	2.4628		3.0222	1.8080
H8	2.7683	2.1068	3.1244	1.1053	2.2309	1.8080	3.0222		2.3812
H9	2.7683	3.1244	2.1068	2.2309	1.1053	3.0222	1.8080	2.3812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.609	O1	O3	C5	102.609
O2	O1	O3	102.588	O2	C4	C5	103.248
O2	C4	H6	106.941	O2	C4	H8	111.301
O3	C5	C4	103.248	O3	C5	H7	106.941
O3	C5	H9	111.301	C4	C5	H7	113.712
C4	C5	H9	111.333	C5	C4	H6	113.712
C5	C4	H8	111.333	H6	C4	H8	110.051
H7	C5	H9	110.051

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

using model chemistry: B3LYP/CEP-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	-0.070
2	O	-0.121
3	O	-0.121
4	C	-0.211
5	C	-0.211
6	H	0.193
7	H	0.193
8	H	0.174
9	H	0.174

	x	y	z	Total
	0.320	3.833	0.000	3.847
CHELPG
AIM
ESP

	x	y	z
x	3.857	0.449	0.000
y	0.449	4.962	0.000
z	0.000	0.000	5.527

<r²>	73.358
(<r²>)^1/2	8.565

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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