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	hartrees
Energy at 0K	-303.863262
Energy at 298.15K	-303.869844
HF Energy	-303.863262
Nuclear repulsion energy	194.339448

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3039	3005	0.00
2	A	2951	2918	0.26
3	A	1468	1451	0.10
4	A	1358	1343	8.75
5	A	1177	1164	4.77
6	A	1102	1090	1.65
7	A	997	986	12.01
8	A	920	910	89.90
9	A	776	767	5.52
10	A	708	700	3.61
11	A	384	380	7.44
12	B	3038	3003	32.52
13	B	2949	2916	133.86
14	B	1459	1443	0.92
15	B	1316	1301	5.76
16	B	1172	1159	5.37
17	B	1094	1081	7.83
18	B	1049	1037	154.10
19	B	894	884	14.13
20	B	679	671	1.44
21	B	160	159	18.19

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.200
C2	0.000	1.128	0.319
C3	0.000	-1.128	0.319
O4	-0.392	-0.634	-0.952
O5	0.392	0.634	-0.952
H6	-1.013	1.575	0.286
H7	1.013	-1.575	0.286
H8	0.772	1.857	0.622
H9	-0.772	-1.857	0.622

	O1	C2	C3	O4	O5	H6	H7	H8	H9
O1		1.4314	1.4314	2.2774	2.2774	2.0837	2.0837	2.0921	2.0921
C2	1.4314		2.2568	2.2079	1.4193	1.1075	2.8873	1.1035	3.0981
C3	1.4314	2.2568		1.4193	2.2079	2.8873	1.1075	3.0981	1.1035
O4	2.2774	2.2079	1.4193		1.4899	2.6075	2.0958	3.1677	2.0295
O5	2.2774	1.4193	2.2079	1.4899		2.0958	2.6075	2.0295	3.1677
H6	2.0837	1.1075	2.8873	2.6075	2.0958		3.7454	1.8375	3.4568
H7	2.0837	2.8873	1.1075	2.0958	2.6075	3.7454		3.4568	1.8375
H8	2.0921	1.1035	3.0981	3.1677	2.0295	1.8375	3.4568		4.0214
H9	2.0921	3.0981	1.1035	2.0295	3.1677	3.4568	1.8375	4.0214

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	74.047	O1	C2	H6	109.658
O1	C2	H8	110.571	O1	C3	O5	74.047
O1	C3	H7	109.658	O1	C3	H9	110.571
C2	O1	C3	104.056	C2	O4	O5	39.452
C3	O5	O4	39.452	O4	C2	H6	98.200
O4	C2	H8	143.989	O5	C3	H7	98.200
O5	C3	H9	143.989	H6	C2	H8	112.419
H7	C3	H9	112.419

All results from a given calculation for C₂H₄O₃ (trioxolane124)

using model chemistry: PBEPBE/6-31+G**

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	-0.358
2	C	0.035
3	C	0.035
4	O	-0.190
5	O	-0.190
6	H	0.162
7	H	0.162
8	H	0.172
9	H	0.172

	x	y	z
x	4.997	0.215	0.000
y	0.215	6.754	0.000
z	0.000	0.000	5.221

<r²>	85.632
(<r²>)^1/2	9.254

All results from a given calculation for C2H4O3 (trioxolane124)

using model chemistry: PBEPBE/6-31+G**

States and conformations

All results from a given calculation for C₂H₄O₃ (trioxolane124)