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	hartrees
Energy at 0K	-302.575320
Energy at 298.15K	-302.581775
HF Energy	-302.575320
Nuclear repulsion energy	194.379762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3073	3016	17.24
2	A'	2984	2928	46.30
3	A'	1468	1441	0.50
4	A'	1294	1270	0.17
5	A'	1213	1191	0.59
6	A'	1016	997	36.12
7	A'	950	932	1.51
8	A'	916	899	0.72
9	A'	844	828	0.53
10	A'	708	695	0.91
11	A'	438	430	5.10
12	A"	3059	3002	0.22
13	A"	2974	2919	21.47
14	A"	1451	1424	0.78
15	A"	1298	1273	5.41
16	A"	1176	1154	0.01
17	A"	1125	1104	0.00
18	A"	1048	1029	0.62
19	A"	735	721	15.38
20	A"	606	595	56.69
21	A"	119	116	6.65

Atom	x (Å)	y (Å)	z (Å)
O1	-0.572	-1.025	0.000
O2	0.142	-0.490	1.094
O3	0.142	-0.490	-1.094
C4	0.142	0.885	0.774
C5	0.142	0.885	-0.774
H6	1.057	1.308	1.216
H7	1.057	1.308	-1.216
H8	-0.751	1.404	1.170
H9	-0.751	1.404	-1.170

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4115	1.4115	2.1812	2.1812	3.0950	3.0950	2.7016	2.7016
O2	1.4115		2.1874	1.4122	2.3192	2.0217	3.0673	2.0953	3.0834
O3	1.4115	2.1874		2.3192	1.4122	3.0673	2.0217	3.0834	2.0953
C4	2.1812	1.4122	2.3192		1.5472	1.1012	2.2309	1.1060	2.2006
C5	2.1812	2.3192	1.4122	1.5472		2.2309	1.1012	2.2006	1.1060
H6	3.0950	2.0217	3.0673	1.1012	2.2309		2.4328	1.8115	2.9954
H7	3.0950	3.0673	2.0217	2.2309	1.1012	2.4328		2.9954	1.8115
H8	2.7016	2.0953	3.0834	1.1060	2.2006	1.8115	2.9954		2.3393
H9	2.7016	3.0834	2.0953	2.2006	1.1060	2.9954	1.8115	2.3393

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	101.153	O1	O3	C5	101.153
O2	O1	O3	101.586	O2	C4	C5	103.100
O2	C4	H6	106.438	O2	C4	H8	112.047
O3	C5	C4	103.100	O3	C5	H7	106.438
O3	C5	H9	112.047	C4	C5	H7	113.707
C4	C5	H9	110.983	C5	C4	H6	113.707
C5	C4	H8	110.983	H6	C4	H8	110.312
H7	C5	H9	110.312

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

using model chemistry: LSDA/6-31G*

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	-0.071
2	O	-0.211
3	O	-0.211
4	C	-0.140
5	C	-0.140
6	H	0.202
7	H	0.202
8	H	0.185
9	H	0.185

	x	y	z	Total
	0.368	3.276	0.000	3.296
CHELPG
AIM
ESP

	x	y	z
x	4.167	0.337	0.000
y	0.337	4.998	0.000
z	0.000	0.000	5.206

<r²>	85.655
(<r²>)^1/2	9.255

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

using model chemistry: LSDA/6-31G*

States and conformations

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