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	hartrees
Energy at 0K	-302.113635
Energy at 298.15K	-302.120003
HF Energy	-302.113635
Nuclear repulsion energy	188.213438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3189	3062	21.81
2	A'	3111	2988	22.47
3	A'	1558	1496	0.81
4	A'	1332	1279	0.11
5	A'	1231	1183	1.73
6	A'	976	937	3.73
7	A'	951	913	6.34
8	A'	919	882	9.09
9	A'	878	843	0.38
10	A'	658	632	1.14
11	A'	371	356	5.46
12	A"	3167	3042	0.07
13	A"	3101	2978	22.67
14	A"	1539	1478	1.30
15	A"	1353	1299	19.89
16	A"	1255	1205	0.90
17	A"	1124	1080	0.01
18	A"	980	941	10.17
19	A"	830	797	27.06
20	A"	708	680	5.87
21	A"	52	50	4.29

Atom	x (Å)	y (Å)	z (Å)
O1	-0.571	-1.097	0.000
O2	0.142	-0.490	1.141
O3	0.142	-0.490	-1.141
C4	0.142	0.920	0.784
C5	0.142	0.920	-0.784
H6	1.046	1.355	1.211
H7	1.046	1.355	-1.211
H8	-0.746	1.433	1.167
H9	-0.746	1.433	-1.167

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4755	1.4755	2.2786	2.2786	3.1768	3.1768	2.7921	2.7921
O2	1.4755		2.2814	1.4545	2.3863	2.0557	3.1228	2.1181	3.1324
O3	1.4755	2.2814		2.3863	1.4545	3.1228	2.0557	3.1324	2.1181
C4	2.2786	1.4545	2.3863		1.5687	1.0902	2.2334	1.0940	2.2043
C5	2.2786	2.3863	1.4545	1.5687		2.2334	1.0902	2.2043	1.0940
H6	3.1768	2.0557	3.1228	1.0902	2.2334		2.4222	1.7935	2.9784
H7	3.1768	3.1228	2.0557	2.2334	1.0902	2.4222		2.9784	1.7935
H8	2.7921	2.1181	3.1324	1.0940	2.2043	1.7935	2.9784		2.3344
H9	2.7921	3.1324	2.1181	2.2043	1.0940	2.9784	1.7935	2.3344

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.097	O1	O3	C5	102.097
O2	O1	O3	101.264	O2	C4	C5	104.180
O2	C4	H6	106.901	O2	C4	H8	111.650
O3	C5	C4	104.180	O3	C5	H7	106.901
O3	C5	H9	111.650	C4	C5	H7	113.043
C4	C5	H9	110.484	C5	C4	H6	113.043
C5	C4	H8	110.484	H6	C4	H8	110.399
H7	C5	H9	110.399

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

using model chemistry: PBE1PBE/3-21G

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	-0.053
2	O	-0.256
3	O	-0.256
4	C	-0.220
5	C	-0.220
6	H	0.259
7	H	0.259
8	H	0.244
9	H	0.244

	x	y	z	Total
	0.315	3.855	0.000	3.868
CHELPG
AIM
ESP

	x	y	z
x	3.596	0.493	0.000
y	0.493	4.497	0.000
z	0.000	0.000	4.854

<r²>	89.839
(<r²>)^1/2	9.478

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

using model chemistry: PBE1PBE/3-21G

States and conformations

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