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	hartrees
Energy at 0K	-303.840903
Energy at 298.15K	-303.847524
HF Energy	-303.840903
Nuclear repulsion energy	194.336112

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3046	22.55
2	A'	3080	2964	52.97
3	A'	1500	1443	0.36
4	A'	1336	1286	0.26
5	A'	1237	1191	2.11
6	A'	1028	989	29.22
7	A'	970	934	16.77
8	A'	952	916	0.56
9	A'	865	832	0.20
10	A'	731	704	1.42
11	A'	423	407	4.20
12	A"	3148	3029	0.47
13	A"	3069	2953	19.70
14	A"	1484	1428	1.46
15	A"	1330	1280	2.10
16	A"	1219	1173	0.01
17	A"	1149	1106	0.13
18	A"	1044	1004	1.26
19	A"	768	739	45.72
20	A"	734	706	2.65
21	A"	128	123	3.85

Atom	x (Å)	y (Å)	z (Å)
O1	-0.549	-1.047	0.000
O2	0.136	-0.488	1.095
O3	0.136	-0.488	-1.095
C4	0.136	0.895	0.774
C5	0.136	0.895	-0.774
H6	1.046	1.321	1.213
H7	1.046	1.321	-1.213
H8	-0.756	1.398	1.176
H9	-0.756	1.398	-1.176

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4070	1.4070	2.2002	2.2002	3.1017	3.1017	2.7209	2.7209
O2	1.4070		2.1893	1.4197	2.3250	2.0281	3.0699	2.0878	3.0832
O3	1.4070	2.1893		2.3250	1.4197	3.0699	2.0281	3.0832	2.0878
C4	2.2002	1.4197	2.3250		1.5485	1.0960	2.2266	1.0999	2.2023
C5	2.2002	2.3250	1.4197	1.5485		2.2266	1.0960	2.2023	1.0999
H6	3.1017	2.0281	3.0699	1.0960	2.2266		2.4261	1.8039	2.9930
H7	3.1017	3.0699	2.0281	2.2266	1.0960	2.4261		2.9930	1.8039
H8	2.7209	2.0878	3.0832	1.0999	2.2023	1.8039	2.9930		2.3510
H9	2.7209	3.0832	2.0878	2.2023	1.0999	2.9930	1.8039	2.3510

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.219	O1	O3	C5	102.219
O2	O1	O3	102.157	O2	C4	C5	103.043
O2	C4	H6	106.738	O2	C4	H8	111.278
O3	C5	C4	103.043	O3	C5	H7	106.738
O3	C5	H9	111.278	C4	C5	H7	113.601
C4	C5	H9	111.395	C5	C4	H6	113.601
C5	C4	H8	111.395	H6	C4	H8	110.472
H7	C5	H9	110.472

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

using model chemistry: HSEh1PBE/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	-0.164
2	O	-0.359
3	O	-0.359
4	C	0.978
5	C	0.978
6	H	-0.260
7	H	-0.260
8	H	-0.277
9	H	-0.277

	x	y	z	Total
	0.306	3.389	0.000	3.403
CHELPG
AIM
ESP

	x	y	z
x	5.014	0.298	0.000
y	0.298	6.058	0.000
z	0.000	0.000	6.245

<r²>	86.164
(<r²>)^1/2	9.282

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

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