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	hartrees
Energy at 0K	-304.252297
Energy at 298.15K	-304.259026
HF Energy	-304.252297
Nuclear repulsion energy	195.897955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3100	2997	0.55
2	A	3014	2914	0.53
3	A	1533	1482	0.06
4	A	1424	1377	11.02
5	A	1225	1184	2.88
6	A	1148	1110	0.06
7	A	1039	1005	27.65
8	A	958	927	72.09
9	A	851	823	13.91
10	A	756	731	0.63
11	A	380	367	7.01
12	B	3099	2996	47.66
13	B	3011	2912	152.12
14	B	1521	1470	2.26
15	B	1371	1325	4.06
16	B	1220	1180	4.87
17	B	1145	1107	13.04
18	B	1091	1055	186.78
19	B	929	899	5.86
20	B	714	690	2.21
21	B	171	165	16.74

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.187
C2	0.000	1.125	0.322
C3	0.000	-1.125	0.322
O4	-0.371	-0.629	-0.949
O5	0.371	0.629	-0.949
H6	-0.999	1.576	0.295
H7	0.999	-1.576	0.295
H8	0.767	1.845	0.617
H9	-0.767	-1.845	0.617

	O1	C2	C3	O4	O5	H6	H7	H8	H9
O1		1.4196	1.4196	2.2572	2.2572	2.0683	2.0683	2.0776	2.0776
C2	1.4196		2.2509	2.1980	1.4134	1.0963	2.8803	1.0921	3.0816
C3	1.4196	2.2509		1.4134	2.1980	2.8803	1.0963	3.0816	1.0921
O4	2.2572	2.1980	1.4134		1.4613	2.6083	2.0783	3.1410	2.0208
O5	2.2572	1.4134	2.1980	1.4613		2.0783	2.6083	2.0208	3.1410
H6	2.0683	1.0963	2.8803	2.6083	2.0783		3.7318	1.8155	3.4433
H7	2.0683	2.8803	1.0963	2.0783	2.6083	3.7318		3.4433	1.8155
H8	2.0776	1.0921	3.0816	3.1410	2.0208	1.8155	3.4433		3.9955
H9	2.0776	3.0816	1.0921	2.0208	3.1410	3.4433	1.8155	3.9955

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	73.701	O1	C2	H6	109.926
O1	C2	H8	110.943	O1	C3	O5	73.701
O1	C3	H7	109.926	O1	C3	H9	110.943
C2	O1	C3	104.893	C2	O4	O5	39.333
C3	O5	O4	39.333	O4	C2	H6	99.198
O4	C2	H8	143.164	O5	C3	H7	99.198
O5	C3	H9	143.164	H6	C2	H8	112.113
H7	C3	H9	112.113

All results from a given calculation for C₂H₄O₃ (trioxolane124)

using model chemistry: B3LYP/6-311G**

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	-0.367
2	C	0.172
3	C	0.172
4	O	-0.223
5	O	-0.223
6	H	0.112
7	H	0.112
8	H	0.123
9	H	0.123

	x	y	z
x	4.069	0.248	0.000
y	0.248	6.067	0.000
z	0.000	0.000	4.031

<r²>	84.355
(<r²>)^1/2	9.184

All results from a given calculation for C2H4O3 (trioxolane124)

using model chemistry: B3LYP/6-311G**

States and conformations

All results from a given calculation for C₂H₄O₃ (trioxolane124)