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	hartrees
Energy at 0K	-304.136194
Energy at 298.15K	-304.142659
HF Energy	-304.136194
Nuclear repulsion energy	189.829039

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3186	3062	0.11
2	A	3094	2974	0.60
3	A	1519	1460	0.13
4	A	1386	1332	0.72
5	A	1178	1133	0.01
6	A	1107	1064	0.02
7	A	972	934	11.92
8	A	879	845	58.53
9	A	813	782	24.84
10	A	703	676	1.15
11	A	331	318	8.48
12	B	3187	3064	40.61
13	B	3090	2970	119.06
14	B	1510	1452	0.21
15	B	1348	1296	4.80
16	B	1172	1127	0.72
17	B	1105	1062	5.49
18	B	1026	986	143.07
19	B	842	810	2.00
20	B	664	638	3.30
21	B	144	139	33.54

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.218
C2	0.000	1.171	0.340
C3	0.000	-1.171	0.340
O4	-0.376	-0.660	-0.984
O5	0.376	0.660	-0.984
H6	-1.001	1.615	0.320
H7	1.001	-1.615	0.320
H8	0.783	1.873	0.638
H9	-0.783	-1.873	0.638

	O1	C2	C3	O4	O5	H6	H7	H8	H9
O1		1.4634	1.4634	2.3291	2.3291	2.1019	2.1019	2.1111	2.1111
C2	1.4634		2.3417	2.2901	1.4681	1.0955	2.9606	1.0931	3.1568
C3	1.4634	2.3417		1.4681	2.2901	2.9606	1.0955	3.1568	1.0931
O4	2.3291	2.2901	1.4681		1.5182	2.6956	2.1233	3.2228	2.0659
O5	2.3291	1.4681	2.2901	1.5182		2.1233	2.6956	2.0659	3.2228
H6	2.1019	1.0955	2.9606	2.6956	2.1233		3.8006	1.8306	3.5092
H7	2.1019	2.9606	1.0955	2.1233	2.6956	3.8006		3.5092	1.8306
H8	2.1111	1.0931	3.1568	3.2228	2.0659	1.8306	3.5092		4.0598
H9	2.1111	3.1568	1.0931	2.0659	3.2228	3.5092	1.8306	4.0598

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	72.984	O1	C2	H6	109.612
O1	C2	H8	110.497	O1	C3	O5	72.984
O1	C3	H7	109.612	O1	C3	H9	110.497
C2	O1	C3	106.269	C2	O4	O5	39.128
C3	O5	O4	39.128	O4	C2	H6	99.424
O4	C2	H8	142.029	O5	C3	H7	99.424
O5	C3	H9	142.029	H6	C2	H8	113.535
H7	C3	H9	113.535

All results from a given calculation for C₂H₄O₃ (trioxolane124)

using model chemistry: B3LYP/SDD

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	-0.319
2	C	-0.107
3	C	-0.107
4	O	-0.188
5	O	-0.188
6	H	0.224
7	H	0.224
8	H	0.230
9	H	0.230

	x	y	z
x	3.586	0.417	0.000
y	0.417	5.884	0.000
z	0.000	0.000	3.978

<r²>	88.905
(<r²>)^1/2	9.429

All results from a given calculation for C2H4O3 (trioxolane124)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for C₂H₄O₃ (trioxolane124)