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	hartrees
Energy at 0K	-303.983311
Energy at 298.15K	-303.989862
HF Energy	-303.983311
Nuclear repulsion energy	193.601943

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3020	29.86
2	A'	3069	2941	48.34
3	A'	1525	1462	0.21
4	A'	1348	1292	0.28
5	A'	1247	1195	0.68
6	A'	1020	978	35.48
7	A'	958	918	10.06
8	A'	938	899	0.54
9	A'	868	832	0.40
10	A'	719	689	1.33
11	A'	415	397	4.49
12	A"	3135	3005	0.55
13	A"	3059	2931	27.54
14	A"	1508	1445	0.08
15	A"	1348	1292	3.18
16	A"	1226	1175	0.00
17	A"	1158	1110	0.01
18	A"	1046	1002	1.97
19	A"	756	724	34.97
20	A"	717	688	14.53
21	A"	117	112	4.63

Atom	x (Å)	y (Å)	z (Å)
O1	-0.552	-1.050	0.000
O2	0.137	-0.488	1.102
O3	0.137	-0.488	-1.102
C4	0.137	0.896	0.777
C5	0.137	0.896	-0.777
H6	1.042	1.323	1.215
H7	1.042	1.323	-1.215
H8	-0.749	1.406	1.173
H9	-0.749	1.406	-1.173

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4159	1.4159	2.2053	2.2053	3.1057	3.1057	2.7291	2.7291
O2	1.4159		2.2043	1.4211	2.3335	2.0272	3.0769	2.0923	3.0900
O3	1.4159	2.2043		2.3335	1.4211	3.0769	2.0272	3.0900	2.0923
C4	2.2053	1.4211	2.3335		1.5541	1.0924	2.2295	1.0966	2.2017
C5	2.2053	2.3335	1.4211	1.5541		2.2295	1.0924	2.2017	1.0966
H6	3.1057	2.0272	3.0769	1.0924	2.2295		2.4305	1.7935	2.9862
H7	3.1057	3.0769	2.0272	2.2295	1.0924	2.4305		2.9862	1.7935
H8	2.7291	2.0923	3.0900	1.0966	2.2017	1.7935	2.9862		2.3454
H9	2.7291	3.0900	2.0923	2.2017	1.0966	2.9862	1.7935	2.3454

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.033	O1	O3	C5	102.033
O2	O1	O3	102.229	O2	C4	C5	103.225
O2	C4	H6	106.785	O2	C4	H8	111.765
O3	C5	C4	103.225	O3	C5	H7	106.785
O3	C5	H9	111.765	C4	C5	H7	113.649
C4	C5	H9	111.148	C5	C4	H6	113.649
C5	C4	H8	111.148	H6	C4	H8	110.039
H7	C5	H9	110.039

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

using model chemistry: B3PW91/6-31G**

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	-0.064
2	O	-0.260
3	O	-0.260
4	C	-0.009
5	C	-0.009
6	H	0.157
7	H	0.157
8	H	0.144
9	H	0.144

	x	y	z	Total
	0.321	3.447	0.000	3.462
CHELPG
AIM
ESP

	x	y	z
x	4.061	0.361	0.000
y	0.361	4.892	0.000
z	0.000	0.000	5.137

<r²>	86.232
(<r²>)^1/2	9.286

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

using model chemistry: B3PW91/6-31G**

States and conformations

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