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	hartrees
Energy at 0K	-303.913489
Energy at 298.15K	-303.907965
HF Energy	-304.094231
Nuclear repulsion energy	192.471416

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3021	34.89
2	A'	3071	2949	49.90
3	A'	1544	1483	0.44
4	A'	1357	1303	0.62
5	A'	1249	1200	0.81
6	A'	1003	964	35.04
7	A'	945	907	10.04
8	A'	917	880	1.72
9	A'	871	837	0.70
10	A'	707	679	1.47
11	A'	404	388	4.29
12	A"	3130	3005	0.83
13	A"	3060	2938	28.43
14	A"	1528	1468	0.00
15	A"	1361	1307	2.42
16	A"	1235	1186	0.00
17	A"	1165	1119	0.00
18	A"	1029	988	2.36
19	A"	750	721	28.64
20	A"	697	669	17.90
21	A"	111	106	4.48

Atom	x (Å)	y (Å)	z (Å)
O1	-0.547	-1.063	0.000
O2	0.136	-0.487	1.110
O3	0.136	-0.487	-1.110
C4	0.136	0.901	0.780
C5	0.136	0.901	-0.780
H6	1.039	1.329	1.221
H7	1.039	1.329	-1.221
H8	-0.752	1.410	1.176
H9	-0.752	1.410	-1.176

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4247	1.4247	2.2203	2.2203	3.1185	3.1185	2.7453	2.7453
O2	1.4247		2.2201	1.4261	2.3448	2.0309	3.0895	2.0947	3.0999
O3	1.4247	2.2201		2.3448	1.4261	3.0895	2.0309	3.0999	2.0947
C4	2.2203	1.4261	2.3448		1.5605	1.0926	2.2369	1.0968	2.2076
C5	2.2203	2.3448	1.4261	1.5605		2.2369	1.0926	2.2076	1.0968
H6	3.1185	2.0309	3.0895	1.0926	2.2369		2.4415	1.7934	2.9931
H7	3.1185	3.0895	2.0309	2.2369	1.0926	2.4415		2.9931	1.7934
H8	2.7453	2.0947	3.0999	1.0968	2.2076	1.7934	2.9931		2.3520
H9	2.7453	3.0999	2.0947	2.2076	1.0968	2.9931	1.7934	2.3520

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.305	O1	O3	C5	102.305
O2	O1	O3	102.363	O2	C4	C5	103.372
O2	C4	H6	106.734	O2	C4	H8	111.585
O3	C5	C4	103.372	O3	C5	H7	106.734
O3	C5	H9	111.585	C4	C5	H7	113.777
C4	C5	H9	111.149	C5	C4	H6	113.777
C5	C4	H8	111.149	H6	C4	H8	109.992
H7	C5	H9	109.992

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

using model chemistry: G3B3

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	-0.067
2	O	-0.252
3	O	-0.252
4	C	-0.044
5	C	-0.044
6	H	0.172
7	H	0.172
8	H	0.159
9	H	0.159

	x	y	z	Total
	0.322	3.440	0.000	3.455
CHELPG
AIM
ESP

<r²>	87.103
(<r²>)^1/2	9.333

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

using model chemistry: G3B3

States and conformations

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