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	hartrees
Energy at 0K	-303.841839
Energy at 298.15K	-303.848616
HF Energy	-303.841839
Nuclear repulsion energy	197.413790

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	2993	0.92
2	A	3063	2910	0.50
3	A	1563	1486	0.01
4	A	1451	1379	17.64
5	A	1248	1186	4.20
6	A	1169	1111	0.08
7	A	1092	1037	29.45
8	A	1013	962	57.74
9	A	912	867	19.56
10	A	771	733	0.47
11	A	389	369	6.21
12	B	3150	2993	54.90
13	B	3059	2907	143.85
14	B	1550	1473	5.91
15	B	1385	1317	5.14
16	B	1240	1178	5.85
17	B	1161	1103	14.65
18	B	1147	1090	190.39
19	B	992	942	3.72
20	B	732	696	2.46
21	B	165	157	15.92

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.181
C2	0.000	1.113	0.319
C3	0.000	-1.113	0.319
O4	-0.371	-0.617	-0.942
O5	0.371	0.617	-0.942
H6	-1.000	1.567	0.290
H7	1.000	-1.567	0.290
H8	0.765	1.838	0.611
H9	-0.765	-1.838	0.611

	O1	C2	C3	O4	O5	H6	H7	H8	H9
O1		1.4082	1.4082	2.2425	2.2425	2.0617	2.0617	2.0714	2.0714
C2	1.4082		2.2259	2.1727	1.4051	1.0987	2.8606	1.0943	3.0629
C3	1.4082	2.2259		1.4051	2.1727	2.8606	1.0987	3.0629	1.0943
O4	2.2425	2.1727	1.4051		1.4394	2.5852	2.0738	3.1197	2.0154
O5	2.2425	1.4051	2.1727	1.4394		2.0738	2.5852	2.0154	3.1197
H6	2.0617	1.0987	2.8606	2.5852	2.0738		3.7178	1.8148	3.4285
H7	2.0617	2.8606	1.0987	2.0738	2.5852	3.7178		3.4285	1.8148
H8	2.0714	1.0943	3.0629	3.1197	2.0154	1.8148	3.4285		3.9826
H9	2.0714	3.0629	1.0943	2.0154	3.1197	3.4285	1.8148	3.9826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	74.120	O1	C2	H6	110.044
O1	C2	H8	111.116	O1	C3	O5	74.120
O1	C3	H7	110.044	O1	C3	H9	111.116
C2	O1	C3	104.441	C2	O4	O5	39.620
C3	O5	O4	39.620	O4	C2	H6	99.108
O4	C2	H8	143.348	O5	C3	H7	99.108
O5	C3	H9	143.348	H6	C2	H8	111.701
H7	C3	H9	111.701

All results from a given calculation for C₂H₄O₃ (trioxolane124)

using model chemistry: PBE1PBE/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	-0.491
2	C	0.157
3	C	0.157
4	O	-0.277
5	O	-0.277
6	H	0.175
7	H	0.175
8	H	0.192
9	H	0.192

	x	y	z
x	3.917	0.258	0.000
y	0.258	5.737	0.000
z	0.000	0.000	3.750

<r²>	83.094
(<r²>)^1/2	9.116

All results from a given calculation for C2H4O3 (trioxolane124)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for C₂H₄O₃ (trioxolane124)