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	hartrees
Energy at 0K	-304.118469
Energy at 298.15K	-304.124999
HF Energy	-304.118469
Nuclear repulsion energy	193.154005

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	3016	29.68
2	A'	3047	2940	50.04
3	A'	1515	1462	0.27
4	A'	1342	1295	0.10
5	A'	1239	1196	1.33
6	A'	999	964	32.26
7	A'	946	913	11.55
8	A'	926	893	0.45
9	A'	862	832	0.59
10	A'	715	690	1.59
11	A'	405	391	3.71
12	A"	3108	2999	0.97
13	A"	3036	2930	27.22
14	A"	1501	1448	0.03
15	A"	1351	1304	1.53
16	A"	1223	1180	0.00
17	A"	1158	1117	0.01
18	A"	1024	988	2.37
19	A"	755	729	32.10
20	A"	711	686	11.01
21	A"	117	113	3.80

Atom	x (Å)	y (Å)	z (Å)
O1	-0.542	-1.061	0.000
O2	0.135	-0.486	1.106
O3	0.135	-0.486	-1.106
C4	0.135	0.899	0.779
C5	0.135	0.899	-0.779
H6	1.037	1.330	1.218
H7	1.037	1.330	-1.218
H8	-0.753	1.408	1.173
H9	-0.753	1.408	-1.173

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4180	1.4180	2.2149	2.2149	3.1131	3.1131	2.7412	2.7412
O2	1.4180		2.2115	1.4233	2.3392	2.0311	3.0839	2.0929	3.0932
O3	1.4180	2.2115		2.3392	1.4233	3.0839	2.0311	3.0932	2.0929
C4	2.2149	1.4233	2.3392		1.5584	1.0918	2.2331	1.0961	2.2039
C5	2.2149	2.3392	1.4233	1.5584		2.2331	1.0918	2.2039	1.0961
H6	3.1131	2.0311	3.0839	1.0918	2.2331		2.4350	1.7919	2.9872
H7	3.1131	3.0839	2.0311	2.2331	1.0918	2.4350		2.9872	1.7919
H8	2.7412	2.0929	3.0932	1.0961	2.2039	1.7919	2.9872		2.3458
H9	2.7412	3.0932	2.0929	2.2039	1.0961	2.9872	1.7919	2.3458

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.435	O1	O3	C5	102.435
O2	O1	O3	102.479	O2	C4	C5	103.265
O2	C4	H6	106.981	O2	C4	H8	111.688
O3	C5	C4	103.265	O3	C5	H7	106.981
O3	C5	H9	111.688	C4	C5	H7	113.669
C4	C5	H9	111.052	C5	C4	H6	113.669
C5	C4	H8	111.052	H6	C4	H8	109.973
H7	C5	H9	109.973

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

using model chemistry: B3LYP/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	-0.132
3	O	-0.132
4	C	-0.066
5	C	-0.066
6	H	0.133
7	H	0.133
8	H	0.119
9	H	0.119

	x	y	z	Total
	0.313	3.197	0.000	3.212
CHELPG
AIM
ESP

	x	y	z
x	4.276	0.351	0.000
y	0.351	5.142	0.000
z	0.000	0.000	5.378

<r²>	86.592
(<r²>)^1/2	9.305

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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