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	hartrees
Energy at 0K	-304.219678
Energy at 298.15K	-304.226208
HF Energy	-304.219678
Nuclear repulsion energy	192.925893

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	3021	22.71
2	A'	3050	2951	53.94
3	A'	1518	1468	0.20
4	A'	1342	1298	0.30
5	A'	1240	1199	1.90
6	A'	988	956	28.86
7	A'	937	907	15.72
8	A'	916	886	1.90
9	A'	865	837	0.27
10	A'	707	684	1.50
11	A'	402	389	4.11
12	A"	3105	3004	0.76
13	A"	3039	2940	18.98
14	A"	1505	1456	1.13
15	A"	1356	1312	1.89
16	A"	1231	1191	0.03
17	A"	1156	1119	0.05
18	A"	1012	979	1.41
19	A"	751	726	36.30
20	A"	702	679	12.40
21	A"	118	114	3.81

Atom	x (Å)	y (Å)	z (Å)
O1	-0.538	-1.068	0.000
O2	0.134	-0.484	1.107
O3	0.134	-0.484	-1.107
C4	0.134	0.902	0.777
C5	0.134	0.902	-0.777
H6	1.033	1.331	1.213
H7	1.033	1.331	-1.213
H8	-0.752	1.403	1.172
H9	-0.752	1.403	-1.172

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4204	1.4204	2.2218	2.2218	3.1140	3.1140	2.7432	2.7432
O2	1.4204		2.2141	1.4246	2.3390	2.0286	3.0802	2.0854	3.0884
O3	1.4204	2.2141		2.3390	1.4246	3.0802	2.0286	3.0884	2.0854
C4	2.2218	1.4246	2.3390		1.5543	1.0876	2.2259	1.0917	2.1988
C5	2.2218	2.3390	1.4246	1.5543		2.2259	1.0876	2.1988	1.0917
H6	3.1140	2.0286	3.0802	1.0876	2.2259		2.4265	1.7870	2.9800
H7	3.1140	3.0802	2.0286	2.2259	1.0876	2.4265		2.9800	1.7870
H8	2.7432	2.0854	3.0884	1.0917	2.1988	1.7870	2.9800		2.3439
H9	2.7432	3.0884	2.0854	2.1988	1.0917	2.9800	1.7870	2.3439

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.693	O1	O3	C5	102.693
O2	O1	O3	102.407	O2	C4	C5	103.389
O2	C4	H6	106.941	O2	C4	H8	111.256
O3	C5	C4	103.389	O3	C5	H7	106.941
O3	C5	H9	111.256	C4	C5	H7	113.636
C4	C5	H9	111.199	C5	C4	H6	113.636
C5	C4	H8	111.199	H6	C4	H8	110.168
H7	C5	H9	110.168

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-0.195
2	O	-0.339
3	O	-0.339
4	C	-0.033
5	C	-0.033
6	H	0.265
7	H	0.265
8	H	0.204
9	H	0.204

	x	y	z	Total
	0.307	3.457	0.000	3.470
CHELPG
AIM
ESP

	x	y	z
x	5.085	0.326	0.000
y	0.326	6.193	0.000
z	0.000	0.000	6.407

<r²>	87.244
(<r²>)^1/2	9.340

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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