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	hartrees
Energy at 0K	-303.744838
Energy at 298.15K	-303.751214
HF Energy	-303.744838
Nuclear repulsion energy	188.974951

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3089	3046	0.01
2	A	3006	2965	0.01
3	A	1493	1473	0.10
4	A	1349	1330	0.45
5	A	1148	1133	0.01
6	A	1074	1059	0.53
7	A	938	925	2.89
8	A	838	826	60.11
9	A	723	713	0.96
10	A	651	642	4.50
11	A	357	352	7.04
12	B	3090	3047	45.18
13	B	3001	2960	87.61
14	B	1482	1462	0.55
15	B	1310	1292	3.10
16	B	1142	1126	2.50
17	B	1067	1052	6.09
18	B	964	950	128.55
19	B	802	791	11.73
20	B	631	622	2.07
21	B	153	151	23.98

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.230
C2	0.000	1.162	0.328
C3	0.000	-1.162	0.328
O4	-0.418	-0.666	-0.978
O5	0.418	0.666	-0.978
H6	-1.011	1.600	0.290
H7	1.011	-1.600	0.290
H8	0.770	1.884	0.641
H9	-0.770	-1.884	0.641

	O1	C2	C3	O4	O5	H6	H7	H8	H9
O1		1.4710	1.4710	2.3437	2.3437	2.1130	2.1130	2.1185	2.1185
C2	1.4710		2.3243	2.2856	1.4580	1.1021	2.9414	1.1005	3.1571
C3	1.4710	2.3243		1.4580	2.2856	2.9414	1.1021	3.1571	1.1005
O4	2.3437	2.2856	1.4580		1.5729	2.6637	2.1257	3.2455	2.0557
O5	2.3437	1.4580	2.2856	1.5729		2.1257	2.6637	2.0557	3.2455
H6	2.1130	1.1021	2.9414	2.6637	2.1257		3.7848	1.8370	3.5094
H7	2.1130	2.9414	1.1021	2.1257	2.6637	3.7848		3.5094	1.8370
H8	2.1185	1.1005	3.1571	3.2455	2.0557	1.8370	3.5094		4.0699
H9	2.1185	3.1571	1.1005	2.0557	3.2455	3.5094	1.8370	4.0699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	73.633	O1	C2	H6	109.574
O1	C2	H8	110.104	O1	C3	O5	73.633
O1	C3	H7	109.574	O1	C3	H9	110.104
C2	O1	C3	104.378	C2	O4	O5	39.196
C3	O5	O4	39.196	O4	C2	H6	97.491
O4	C2	H8	144.556	O5	C3	H7	97.491
O5	C3	H9	144.556	H6	C2	H8	113.025
H7	C3	H9	113.025

All results from a given calculation for C₂H₄O₃ (trioxolane124)

using model chemistry: PBEPBE/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	-0.459
2	C	0.103
3	C	0.103
4	O	-0.264
5	O	-0.264
6	H	0.189
7	H	0.189
8	H	0.202
9	H	0.202

	x	y	z
x	3.834	0.435	0.000
y	0.435	6.292	0.000
z	0.000	0.000	4.162

<r²>	89.194
(<r²>)^1/2	9.444

All results from a given calculation for C2H4O3 (trioxolane124)

using model chemistry: PBEPBE/6-31G

States and conformations

All results from a given calculation for C₂H₄O₃ (trioxolane124)