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	hartrees
Energy at 0K	-304.065160
Energy at 298.15K	-304.071789
HF Energy	-304.065160
Nuclear repulsion energy	194.371076

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3039	22.91
2	A'	3086	2957	53.12
3	A'	1507	1444	0.32
4	A'	1342	1286	0.23
5	A'	1241	1190	2.10
6	A'	1031	988	29.22
7	A'	972	931	17.24
8	A'	955	916	0.33
9	A'	868	831	0.19
10	A'	732	701	1.42
11	A'	422	404	4.21
12	A"	3154	3023	0.49
13	A"	3075	2947	20.02
14	A"	1491	1429	1.38
15	A"	1336	1280	2.06
16	A"	1224	1173	0.01
17	A"	1153	1105	0.12
18	A"	1046	1002	1.32
19	A"	774	742	47.16
20	A"	738	707	0.58
21	A"	129	123	3.78

Atom	x (Å)	y (Å)	z (Å)
O1	-0.548	-1.048	0.000
O2	0.136	-0.487	1.095
O3	0.136	-0.487	-1.095
C4	0.136	0.895	0.774
C5	0.136	0.895	-0.774
H6	1.044	1.321	1.212
H7	1.044	1.321	-1.212
H8	-0.755	1.397	1.175
H9	-0.755	1.397	-1.175

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4072	1.4072	2.2004	2.2004	3.1006	3.1006	2.7208	2.7208
O2	1.4072		2.1901	1.4195	2.3251	2.0270	3.0691	2.0864	3.0825
O3	1.4072	2.1901		2.3251	1.4195	3.0691	2.0270	3.0825	2.0864
C4	2.2004	1.4195	2.3251		1.5484	1.0947	2.2256	1.0986	2.2016
C5	2.2004	2.3251	1.4195	1.5484		2.2256	1.0947	2.2016	1.0986
H6	3.1006	2.0270	3.0691	1.0947	2.2256		2.4248	1.8016	2.9910
H7	3.1006	3.0691	2.0270	2.2256	1.0947	2.4248		2.9910	1.8016
H8	2.7208	2.0864	3.0825	1.0986	2.2016	1.8016	2.9910		2.3509
H9	2.7208	3.0825	2.0864	2.2016	1.0986	2.9910	1.8016	2.3509

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.233	O1	O3	C5	102.233
O2	O1	O3	102.192	O2	C4	C5	103.063
O2	C4	H6	106.742	O2	C4	H8	111.264
O3	C5	C4	103.063	O3	C5	H7	106.742
O3	C5	H9	111.264	C4	C5	H7	113.594
C4	C5	H9	111.419	C5	C4	H6	113.594
C5	C4	H8	111.419	H6	C4	H8	110.448
H7	C5	H9	110.448

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-0.163
2	O	-0.361
3	O	-0.361
4	C	0.934
5	C	0.934
6	H	-0.238
7	H	-0.238
8	H	-0.254
9	H	-0.254

	x	y	z	Total
	0.305	3.412	0.000	3.426
CHELPG
AIM
ESP

	x	y	z
x	4.964	0.304	0.000
y	0.304	6.012	0.000
z	0.000	0.000	6.203

<r²>	86.093
(<r²>)^1/2	9.279

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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