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	hartrees
Energy at 0K	-303.907249
Energy at 298.15K	-303.913868
HF Energy	-303.907249
Nuclear repulsion energy	194.797142

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3022	23.78
2	A'	3065	2946	53.00
3	A'	1515	1456	0.21
4	A'	1346	1293	0.03
5	A'	1248	1199	1.80
6	A'	1032	992	33.36
7	A'	971	933	16.13
8	A'	954	917	0.00
9	A'	867	833	0.36
10	A'	730	702	1.39
11	A'	418	401	4.05
12	A"	3127	3005	0.91
13	A"	3054	2936	23.05
14	A"	1500	1441	1.17
15	A"	1353	1301	2.42
16	A"	1231	1183	0.00
17	A"	1161	1116	0.08
18	A"	1052	1011	1.78
19	A"	780	750	47.94
20	A"	742	713	0.02
21	A"	122	117	3.94

Atom	x (Å)	y (Å)	z (Å)
O1	-0.545	-1.048	0.000
O2	0.135	-0.485	1.095
O3	0.135	-0.485	-1.095
C4	0.135	0.893	0.773
C5	0.135	0.893	-0.773
H6	1.037	1.321	1.207
H7	1.037	1.321	-1.207
H8	-0.751	1.397	1.167
H9	-0.751	1.397	-1.167

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4062	1.4062	2.1963	2.1963	3.0932	3.0932	2.7164	2.7164
O2	1.4062		2.1901	1.4154	2.3210	2.0219	3.0619	2.0814	3.0732
O3	1.4062	2.1901		2.3210	1.4154	3.0619	2.0219	3.0732	2.0814
C4	2.1963	1.4154	2.3210		1.5451	1.0888	2.2171	1.0929	2.1912
C5	2.1963	2.3210	1.4154	1.5451		2.2171	1.0888	2.1912	1.0929
H6	3.0932	2.0219	3.0619	1.0888	2.2171		2.4141	1.7897	2.9730
H7	3.0932	3.0619	2.0219	2.2171	1.0888	2.4141		2.9730	1.7897
H8	2.7164	2.0814	3.0732	1.0929	2.1912	1.7897	2.9730		2.3344
H9	2.7164	3.0732	2.0814	2.1912	1.0929	2.9730	1.7897	2.3344

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.226	O1	O3	C5	102.226
O2	O1	O3	102.285	O2	C4	C5	103.171
O2	C4	H6	106.970	O2	C4	H8	111.515
O3	C5	C4	103.171	O3	C5	H7	106.970
O3	C5	H9	111.515	C4	C5	H7	113.521
C4	C5	H9	111.169	C5	C4	H6	113.521
C5	C4	H8	111.169	H6	C4	H8	110.241
H7	C5	H9	110.241

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

using model chemistry: HSEh1PBE/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	-0.050
2	O	-0.145
3	O	-0.145
4	C	0.013
5	C	0.013
6	H	0.086
7	H	0.086
8	H	0.071
9	H	0.071

	x	y	z	Total
	0.307	3.282	0.000	3.296
CHELPG
AIM
ESP

	x	y	z
x	4.444	0.339	0.000
y	0.339	5.437	0.000
z	0.000	0.000	5.688

<r²>	85.661
(<r²>)^1/2	9.255

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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