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	hartrees
Energy at 0K	-61.381905
Energy at 298.15K	-61.388241
HF Energy	-61.381905
Nuclear repulsion energy	104.657047

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3058	41.31
2	A'	3050	2972	45.64
3	A'	1519	1480	0.67
4	A'	1336	1302	0.07
5	A'	1206	1175	0.53
6	A'	963	939	6.55
7	A'	890	867	20.26
8	A'	870	848	3.77
9	A'	861	839	0.47
10	A'	653	636	1.77
11	A'	356	347	4.98
12	A"	3116	3037	0.02
13	A"	3038	2960	29.99
14	A"	1507	1468	1.23
15	A"	1342	1308	8.11
16	A"	1212	1181	0.11
17	A"	1138	1109	0.07
18	A"	949	925	5.23
19	A"	718	700	36.73
20	A"	686	668	1.15
21	A"	84	82	4.52

Atom	x (Å)	y (Å)	z (Å)
O1	-0.540	-1.122	0.000
O2	0.135	-0.490	1.138
O3	0.135	-0.490	-1.138
C4	0.135	0.933	0.791
C5	0.135	0.933	-0.791
H6	1.033	1.371	1.230
H7	1.033	1.371	-1.230
H8	-0.757	1.435	1.184
H9	-0.757	1.435	-1.184

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4669	1.4669	2.3040	2.3040	3.1944	3.1944	2.8267	2.8267
O2	1.4669		2.2767	1.4648	2.3975	2.0677	3.1429	2.1215	3.1454
O3	1.4669	2.2767		2.3975	1.4648	3.1429	2.0677	3.1454	2.1215
C4	2.3040	1.4648	2.3975		1.5823	1.0914	2.2550	1.0958	2.2246
C5	2.3040	2.3975	1.4648	1.5823		2.2550	1.0914	2.2246	1.0958
H6	3.1944	2.0677	3.1429	1.0914	2.2550		2.4609	1.7916	3.0065
H7	3.1944	3.1429	2.0677	2.2550	1.0914	2.4609		3.0065	1.7916
H8	2.8267	2.1215	3.1454	1.0958	2.2246	1.7916	3.0065		2.3687
H9	2.8267	3.1454	2.1215	2.2246	1.0958	3.0065	1.7916	2.3687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	103.604	O1	O3	C5	103.604
O2	O1	O3	101.792	O2	C4	C5	103.712
O2	C4	H6	107.075	O2	C4	H8	111.071
O3	C5	C4	103.712	O3	C5	H7	107.075
O3	C5	H9	111.071	C4	C5	H7	113.738
C4	C5	H9	111.029	C5	C4	H6	113.738
C5	C4	H8	111.029	H6	C4	H8	109.995
H7	C5	H9	109.995

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

using model chemistry: B3LYP/CEP-121G

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	-0.054
2	O	-0.156
3	O	-0.156
4	C	-0.157
5	C	-0.157
6	H	0.177
7	H	0.177
8	H	0.163
9	H	0.163

	x	y	z	Total
	0.325	4.424	0.000	4.436
CHELPG
AIM
ESP

	x	y	z
x	4.218	0.528	0.000
y	0.528	5.505	0.000
z	0.000	0.000	5.826

<r²>	76.289
(<r²>)^1/2	8.734

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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