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	hartrees
Energy at 0K	-303.888906
Energy at 298.15K	-303.895217
HF Energy	-303.888906
Nuclear repulsion energy	191.203503

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3059	3024	22.46
2	A'	2978	2944	53.24
3	A'	1460	1444	0.39
4	A'	1289	1275	0.02
5	A'	1199	1186	0.55
6	A'	937	927	27.94
7	A'	908	898	7.65
8	A'	847	838	0.50
9	A'	834	825	0.96
10	A'	669	662	1.03
11	A'	411	406	4.82
12	A"	3042	3008	0.52
13	A"	2968	2935	23.27
14	A"	1445	1429	1.01
15	A"	1294	1280	2.85
16	A"	1168	1155	0.01
17	A"	1115	1103	0.02
18	A"	979	968	0.44
19	A"	709	701	15.50
20	A"	525	519	53.87
21	A"	112	111	7.21

Atom	x (Å)	y (Å)	z (Å)
O1	-0.558	-1.058	0.000
O2	0.139	-0.490	1.114
O3	0.139	-0.490	-1.114
C4	0.139	0.901	0.781
C5	0.139	0.901	-0.781
H6	1.047	1.331	1.220
H7	1.047	1.331	-1.220
H8	-0.753	1.414	1.176
H9	-0.753	1.414	-1.176

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4316	1.4316	2.2217	2.2217	3.1267	3.1267	2.7448	2.7448
O2	1.4316		2.2277	1.4303	2.3507	2.0379	3.0965	2.1032	3.1084
O3	1.4316	2.2277		2.3507	1.4303	3.0965	2.0379	3.1084	2.1032
C4	2.2217	1.4303	2.3507		1.5623	1.0969	2.2395	1.1017	2.2108
C5	2.2217	2.3507	1.4303	1.5623		2.2395	1.0969	2.2108	1.1017
H6	3.1267	2.0379	3.0965	1.0969	2.2395		2.4400	1.8028	2.9980
H7	3.1267	3.0965	2.0379	2.2395	1.0969	2.4400		2.9980	1.8028
H8	2.7448	2.1032	3.1084	1.1017	2.2108	1.8028	2.9980		2.3516
H9	2.7448	3.1084	2.1032	2.2108	1.1017	2.9980	1.8028	2.3516

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	101.849	O1	O3	C5	101.849
O2	O1	O3	102.161	O2	C4	C5	103.452
O2	C4	H6	106.748	O2	C4	H8	111.676
O3	C5	C4	103.452	O3	C5	H7	106.748
O3	C5	H9	111.676	C4	C5	H7	113.584
C4	C5	H9	110.991	C5	C4	H6	113.584
C5	C4	H8	110.991	H6	C4	H8	110.164
H7	C5	H9	110.164

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

using model chemistry: PBEPBE/TZVP

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	-0.041
2	O	-0.116
3	O	-0.116
4	C	-0.138
5	C	-0.138
6	H	0.143
7	H	0.143
8	H	0.131
9	H	0.131

	x	y	z	Total
	0.371	3.514	0.000	3.534
CHELPG
AIM
ESP

	x	y	z
x	4.754	0.355	0.000
y	0.355	5.817	0.000
z	0.000	0.000	6.082

<r²>	88.331
(<r²>)^1/2	9.398

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

using model chemistry: PBEPBE/TZVP

States and conformations

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