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	hartrees
Energy at 0K	-303.991293
Energy at 298.15K	-303.997927
HF Energy	-303.991293
Nuclear repulsion energy	195.216792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3018	23.42
2	A'	3087	2940	38.88
3	A'	1522	1449	0.21
4	A'	1354	1290	0.01
5	A'	1256	1196	1.89
6	A'	1072	1021	32.85
7	A'	1009	961	17.26
8	A'	964	918	1.14
9	A'	860	819	0.45
10	A'	749	713	1.65
11	A'	422	402	3.78
12	A"	3153	3003	0.27
13	A"	3079	2932	22.73
14	A"	1505	1433	0.10
15	A"	1358	1294	2.00
16	A"	1239	1180	0.02
17	A"	1165	1109	0.03
18	A"	1084	1033	3.43
19	A"	874	832	28.56
20	A"	758	722	6.59
21	A"	100	95	3.18

Atom	x (Å)	y (Å)	z (Å)
O1	-0.548	-1.042	0.000
O2	0.136	-0.488	1.089
O3	0.136	-0.488	-1.089
C4	0.136	0.893	0.775
C5	0.136	0.893	-0.775
H6	1.039	1.322	1.212
H7	1.039	1.322	-1.212
H8	-0.753	1.392	1.172
H9	-0.753	1.392	-1.172

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4009	1.4009	2.1941	2.1941	3.0946	3.0946	2.7101	2.7101
O2	1.4009		2.1789	1.4158	2.3201	2.0260	3.0635	2.0814	3.0724
O3	1.4009	2.1789		2.3201	1.4158	3.0635	2.0260	3.0724	2.0814
C4	2.1941	1.4158	2.3201		1.5505	1.0905	2.2241	1.0943	2.1982
C5	2.1941	2.3201	1.4158	1.5505		2.2241	1.0905	2.1982	1.0943
H6	3.0946	2.0260	3.0635	1.0905	2.2241		2.4235	1.7932	2.9827
H7	3.0946	3.0635	2.0260	2.2241	1.0905	2.4235		2.9827	1.7932
H8	2.7101	2.0814	3.0724	1.0943	2.1982	1.7932	2.9827		2.3441
H9	2.7101	3.0724	2.0814	2.1982	1.0943	2.9827	1.7932	2.3441

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.332	O1	O3	C5	102.332
O2	O1	O3	102.092	O2	C4	C5	102.821
O2	C4	H6	107.164	O2	C4	H8	111.393
O3	C5	C4	102.821	O3	C5	H7	107.164
O3	C5	H9	111.393	C4	C5	H7	113.596
C4	C5	H9	111.261	C5	C4	H6	113.596
C5	C4	H8	111.261	H6	C4	H8	110.323
H7	C5	H9	110.323

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

using model chemistry: M06-2X/6-31G(2df,p)

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	-0.099
2	O	-0.166
3	O	-0.166
4	C	-0.072
5	C	-0.072
6	H	0.152
7	H	0.152
8	H	0.136
9	H	0.136

	x	y	z	Total
	0.305	3.258	0.000	3.273
CHELPG
AIM
ESP

	x	y	z
x	4.266	0.328	0.000
y	0.328	4.987	0.000
z	0.000	0.000	5.239

<r²>	85.222
(<r²>)^1/2	9.232

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

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

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