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	hartrees
Energy at 0K	-304.143637
Energy at 298.15K	-304.150167
HF Energy	-304.143637
Nuclear repulsion energy	192.511760

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3047	24.11
2	A'	3060	2969	53.34
3	A'	1501	1456	0.26
4	A'	1329	1290	0.29
5	A'	1227	1191	1.80
6	A'	990	961	25.16
7	A'	941	913	17.79
8	A'	913	886	1.89
9	A'	862	836	0.27
10	A'	708	687	1.49
11	A'	407	395	4.17
12	A"	3122	3030	0.48
13	A"	3049	2959	19.72
14	A"	1488	1444	1.03
15	A"	1328	1289	2.01
16	A"	1215	1179	0.03
17	A"	1145	1111	0.08
18	A"	1009	979	1.27
19	A"	746	724	31.81
20	A"	690	670	17.43
21	A"	123	119	3.97

Atom	x (Å)	y (Å)	z (Å)
O1	-0.542	-1.066	0.000
O2	0.135	-0.487	1.107
O3	0.135	-0.487	-1.107
C4	0.135	0.903	0.779
C5	0.135	0.903	-0.779
H6	1.042	1.332	1.219
H7	1.042	1.332	-1.219
H8	-0.758	1.406	1.179
H9	-0.758	1.406	-1.179

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4209	1.4209	2.2238	2.2238	3.1222	3.1222	2.7479	2.7479
O2	1.4209		2.2138	1.4282	2.3430	2.0355	3.0890	2.0940	3.0994
O3	1.4209	2.2138		2.3430	1.4282	3.0890	2.0355	3.0994	2.0940
C4	2.2238	1.4282	2.3430		1.5585	1.0960	2.2365	1.1000	2.2103
C5	2.2238	2.3430	1.4282	1.5585		2.2365	1.0960	2.2103	1.1000
H6	3.1222	2.0355	3.0890	1.0960	2.2365		2.4387	1.8026	3.0002
H7	3.1222	3.0890	2.0355	2.2365	1.0960	2.4387		3.0002	1.8026
H8	2.7479	2.0940	3.0994	1.1000	2.2103	1.8026	3.0002		2.3585
H9	2.7479	3.0994	2.0940	2.2103	1.1000	3.0002	1.8026	2.3585

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.616	O1	O3	C5	102.616
O2	O1	O3	102.343	O2	C4	C5	103.265
O2	C4	H6	106.755	O2	C4	H8	111.180
O3	C5	C4	103.265	O3	C5	H7	106.755
O3	C5	H9	111.180	C4	C5	H7	113.677
C4	C5	H9	111.326	C5	C4	H6	113.677
C5	C4	H8	111.326	H6	C4	H8	110.347
H7	C5	H9	110.347

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

using model chemistry: B3LYP/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	-0.344
3	O	-0.344
4	C	1.229
5	C	1.229
6	H	-0.391
7	H	-0.391
8	H	-0.412
9	H	-0.412

	x	y	z	Total
	0.312	3.487	0.000	3.501
CHELPG
AIM
ESP

	x	y	z
x	5.092	0.328	0.000
y	0.328	6.215	0.000
z	0.000	0.000	6.424

<r²>	87.574
(<r²>)^1/2	9.358

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

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