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	hartrees
Energy at 0K	-304.094235
Energy at 298.15K	-304.100729
HF Energy	-304.094235
Nuclear repulsion energy	192.469156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3014	34.86
2	A'	3070	2941	49.91
3	A'	1543	1479	0.44
4	A'	1357	1300	0.62
5	A'	1249	1197	0.81
6	A'	1004	962	34.93
7	A'	945	905	10.14
8	A'	916	878	1.74
9	A'	870	834	0.70
10	A'	707	677	1.47
11	A'	403	386	4.29
12	A"	3129	2997	0.83
13	A"	3059	2931	28.40
14	A"	1529	1465	0.00
15	A"	1361	1304	2.42
16	A"	1235	1183	0.00
17	A"	1166	1117	0.00
18	A"	1029	986	2.35
19	A"	750	719	28.62
20	A"	697	668	17.95
21	A"	113	108	4.47

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	2.2204	2.2204	3.1186	3.1186	2.7455	2.7455
O2	1.4247		2.2202	1.4261	2.3448	2.0309	3.0896	2.0946	3.0999
O3	1.4247	2.2202		2.3448	1.4261	3.0896	2.0309	3.0999	2.0946
C4	2.2204	1.4261	2.3448		1.5605	1.0926	2.2369	1.0968	2.2075
C5	2.2204	2.3448	1.4261	1.5605		2.2369	1.0926	2.2075	1.0968
H6	3.1186	2.0309	3.0896	1.0926	2.2369		2.4415	1.7934	2.9931
H7	3.1186	3.0896	2.0309	2.2369	1.0926	2.4415		2.9931	1.7934
H8	2.7455	2.0946	3.0999	1.0968	2.2075	1.7934	2.9931		2.3519
H9	2.7455	3.0999	2.0946	2.2075	1.0968	2.9931	1.7934	2.3519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.312	O1	O3	C5	102.312
O2	O1	O3	102.367	O2	C4	C5	103.375
O2	C4	H6	106.734	O2	C4	H8	111.582
O3	C5	C4	103.375	O3	C5	H7	106.734
O3	C5	H9	111.582	C4	C5	H7	113.778
C4	C5	H9	111.149	C5	C4	H6	113.778
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: B3LYPultrafine/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	-0.067
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	3.441	0.000	3.456
CHELPG
AIM
ESP

	x	y	z
x	4.024	0.381	0.000
y	0.381	4.885	0.000
z	0.000	0.000	5.136

<r²>	87.105
(<r²>)^1/2	9.333

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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