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	hartrees
Energy at 0K	-299.820607
Energy at 298.15K	-299.826923
HF Energy	-299.820607
Nuclear repulsion energy	186.592742

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3346	3057	5.27
2	A'	3211	2933	8.71
3	A'	1604	1466	0.06
4	A'	1334	1218	0.08
5	A'	1217	1112	2.43
6	A'	1080	987	0.69
7	A'	985	900	1.04
8	A'	960	877	1.17
9	A'	872	797	0.19
10	A'	672	614	0.63
11	A'	400	366	2.86
12	A"	3337	3049	0.95
13	A"	3208	2931	4.82
14	A"	1592	1454	0.08
15	A"	1361	1244	4.52
16	A"	1249	1141	0.07
17	A"	1136	1038	0.06
18	A"	1005	918	3.14
19	A"	904	826	32.63
20	A"	709	648	2.06
21	A"	161	147	2.45

Atom	x (Å)	y (Å)	z (Å)
O1	-0.558	-1.088	0.000
O2	0.138	-0.503	1.137
O3	0.138	-0.503	-1.137
C4	0.138	0.926	0.792
C5	0.138	0.926	-0.792
H6	1.052	1.370	1.230
H7	1.052	1.370	-1.230
H8	-0.758	1.452	1.186
H9	-0.758	1.452	-1.186

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4561	1.4561	2.2734	2.2734	3.1855	3.1855	2.8105	2.8105
O2	1.4561		2.2741	1.4697	2.4006	2.0861	3.1535	2.1510	3.1659
O3	1.4561	2.2741		2.4006	1.4697	3.1535	2.0861	3.1659	2.1510
C4	2.2734	1.4697	2.4006		1.5842	1.1063	2.2628	1.1118	2.2350
C5	2.2734	2.4006	1.4697	1.5842		2.2628	1.1063	2.2350	1.1118
H6	3.1855	2.0861	3.1535	1.1063	2.2628		2.4594	1.8129	3.0203
H7	3.1855	3.1535	2.0861	2.2628	1.1063	2.4594		3.0203	1.8129
H8	2.8105	2.1510	3.1659	1.1118	2.2350	1.8129	3.0203		2.3728
H9	2.8105	3.1659	2.1510	2.2350	1.1118	3.0203	1.8129	2.3728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	101.974	O1	O3	C5	101.974
O2	O1	O3	102.687	O2	C4	C5	103.575
O2	C4	H6	107.312	O2	C4	H8	112.122
O3	C5	C4	103.575	O3	C5	H7	107.312
O3	C5	H9	112.122	C4	C5	H7	113.300
C4	C5	H9	110.771	C5	C4	H6	113.300
C5	C4	H8	110.771	H6	C4	H8	109.628
H7	C5	H9	109.628

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

using model chemistry: PBEPBE/STO-3G

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	-0.023
2	O	-0.085
3	O	-0.085
4	C	-0.084
5	C	-0.084
6	H	0.095
7	H	0.095
8	H	0.086
9	H	0.086

	x	y	z	Total
	0.154	2.283	0.000	2.288
CHELPG
AIM
ESP

	x	y	z
x	2.072	0.389	0.000
y	0.389	3.080	0.000
z	0.000	0.000	3.177

<r²>	89.851
(<r²>)^1/2	9.479

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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