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	hartrees
Energy at 0K	-61.466409
Energy at 298.15K	-61.472903
HF Energy	-61.466409
Nuclear repulsion energy	107.234790

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3122	3027	49.68
2	A'	3045	2951	66.72
3	A'	1524	1477	0.33
4	A'	1347	1306	0.48
5	A'	1233	1195	0.90
6	A'	988	958	33.72
7	A'	927	899	17.29
8	A'	918	890	0.98
9	A'	858	831	0.74
10	A'	695	674	1.70
11	A'	397	385	4.44
12	A"	3104	3009	1.05
13	A"	3033	2941	35.99
14	A"	1508	1462	0.04
15	A"	1339	1298	1.95
16	A"	1215	1178	0.00
17	A"	1152	1117	0.00
18	A"	1009	978	2.26
19	A"	752	729	46.83
20	A"	711	689	0.75
21	A"	118	115	4.47

Atom	x (Å)	y (Å)	z (Å)
O1	-0.545	-1.072	0.000
O2	0.135	-0.489	1.115
O3	0.135	-0.489	-1.115
C4	0.135	0.908	0.785
C5	0.135	0.908	-0.785
H6	1.039	1.340	1.226
H7	1.039	1.340	-1.226
H8	-0.755	1.414	1.184
H9	-0.755	1.414	-1.184

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4307	1.4307	2.2363	2.2363	3.1356	3.1356	2.7613	2.7613
O2	1.4307		2.2309	1.4356	2.3591	2.0432	3.1057	2.1019	3.1143
O3	1.4307	2.2309		2.3591	1.4356	3.1057	2.0432	3.1143	2.1019
C4	2.2363	1.4356	2.3591		1.5708	1.0946	2.2473	1.0988	2.2194
C5	2.2363	2.3591	1.4356	1.5708		2.2473	1.0946	2.2194	1.0988
H6	3.1356	2.0432	3.1057	1.0946	2.2473		2.4523	1.7968	3.0056
H7	3.1356	3.1057	2.0432	2.2473	1.0946	2.4523		3.0056	1.7968
H8	2.7613	2.1019	3.1143	1.0988	2.2194	1.7968	3.0056		2.3672
H9	2.7613	3.1143	2.1019	2.2194	1.0988	3.0056	1.7968	2.3672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.561	O1	O3	C5	102.561
O2	O1	O3	102.459	O2	C4	C5	103.292
O2	C4	H6	106.939	O2	C4	H8	111.371
O3	C5	C4	103.292	O3	C5	H7	106.939
O3	C5	H9	111.371	C4	C5	H7	113.743
C4	C5	H9	111.245	C5	C4	H6	113.743
C5	C4	H8	111.245	H6	C4	H8	110.008
H7	C5	H9	110.008

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

using model chemistry: B3LYP/CEP-121G*

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	-0.060
2	O	-0.159
3	O	-0.159
4	C	-0.151
5	C	-0.151
6	H	0.178
7	H	0.178
8	H	0.162
9	H	0.162

	x	y	z	Total
	0.336	3.608	0.000	3.624
CHELPG
AIM
ESP

	x	y	z
x	4.463	0.381	0.000
y	0.381	5.427	0.000
z	0.000	0.000	5.736

<r²>	73.315
(<r²>)^1/2	8.562

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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