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	hartrees
Energy at 0K	-303.893070
Energy at 298.15K	-303.899438
HF Energy	-303.893070
Nuclear repulsion energy	191.735456

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3048	3027	24.39
2	A'	2968	2948	58.46
3	A'	1457	1447	0.22
4	A'	1282	1273	0.03
5	A'	1196	1188	1.27
6	A'	950	943	30.00
7	A'	913	907	5.39
8	A'	863	857	0.78
9	A'	835	829	0.58
10	A'	676	671	0.94
11	A'	409	406	4.04
12	A"	3031	3010	0.91
13	A"	2957	2937	24.32
14	A"	1443	1433	0.81
15	A"	1295	1286	2.62
16	A"	1176	1168	0.01
17	A"	1113	1105	0.09
18	A"	988	981	0.65
19	A"	715	710	18.54
20	A"	561	557	47.41
21	A"	119	119	5.84

Atom	x (Å)	y (Å)	z (Å)
O1	-0.554	-1.059	0.000
O2	0.137	-0.489	1.113
O3	0.137	-0.489	-1.113
C4	0.137	0.900	0.780
C5	0.137	0.900	-0.780
H6	1.046	1.330	1.218
H7	1.046	1.330	-1.218
H8	-0.753	1.414	1.173
H9	-0.753	1.414	-1.173

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4287	1.4287	2.2189	2.2189	3.1225	3.1225	2.7438	2.7438
O2	1.4287		2.2252	1.4280	2.3475	2.0359	3.0925	2.1015	3.1045
O3	1.4287	2.2252		2.3475	1.4280	3.0925	2.0359	3.1045	2.1015
C4	2.2189	1.4280	2.3475		1.5600	1.0962	2.2362	1.1010	2.2075
C5	2.2189	2.3475	1.4280	1.5600		2.2362	1.0962	2.2075	1.1010
H6	3.1225	2.0359	3.0925	1.0962	2.2362		2.4353	1.8016	2.9934
H7	3.1225	3.0925	2.0359	2.2362	1.0962	2.4353		2.9934	1.8016
H8	2.7438	2.1015	3.1045	1.1010	2.2075	1.8016	2.9934		2.3467
H9	2.7438	3.1045	2.1015	2.2075	1.1010	2.9934	1.8016	2.3467

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	101.923	O1	O3	C5	101.923
O2	O1	O3	102.292	O2	C4	C5	103.468
O2	C4	H6	106.784	O2	C4	H8	111.743
O3	C5	C4	103.468	O3	C5	H7	106.784
O3	C5	H9	111.743	C4	C5	H7	113.531
C4	C5	H9	110.931	C5	C4	H6	113.531
C5	C4	H8	110.931	H6	C4	H8	110.166
H7	C5	H9	110.166

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

using model chemistry: PBEPBE/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	-0.058
2	O	-0.134
3	O	-0.134
4	C	0.015
5	C	0.015
6	H	0.082
7	H	0.082
8	H	0.066
9	H	0.066

	x	y	z	Total
	0.338	3.159	0.000	3.177
CHELPG
AIM
ESP

	x	y	z
x	4.699	0.371	0.000
y	0.371	5.835	0.000
z	0.000	0.000	6.097

<r²>	87.782
(<r²>)^1/2	9.369

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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