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	hartrees
Energy at 0K	-303.943390
Energy at 298.15K	-303.949936
HF Energy	-303.943390
Nuclear repulsion energy	191.121634

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3193	3058	0.03
2	A	3105	2973	0.09
3	A	1550	1484	0.03
4	A	1405	1346	1.08
5	A	1201	1150	0.00
6	A	1121	1074	0.00
7	A	988	946	8.51
8	A	898	860	63.49
9	A	800	767	8.01
10	A	709	679	1.47
11	A	352	338	7.83
12	B	3195	3060	38.77
13	B	3100	2969	81.24
14	B	1539	1474	0.96
15	B	1363	1305	4.03
16	B	1193	1143	1.78
17	B	1117	1070	9.36
18	B	1034	990	158.65
19	B	862	825	2.29
20	B	671	642	3.50
21	B	157	151	28.00

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.211
C2	0.000	1.157	0.333
C3	0.000	-1.157	0.333
O4	-0.392	-0.655	-0.972
O5	0.392	0.655	-0.972
H6	-0.999	1.596	0.299
H7	0.999	-1.596	0.299
H8	0.770	1.866	0.638
H9	-0.770	-1.866	0.638

	O1	C2	C3	O4	O5	H6	H7	H8	H9
O1		1.4528	1.4528	2.3123	2.3123	2.0925	2.0925	2.0981	2.0981
C2	1.4528		2.3150	2.2674	1.4518	1.0919	2.9298	1.0898	3.1346
C3	1.4528	2.3150		1.4518	2.2674	2.9298	1.0919	3.1346	1.0898
O4	2.3123	2.2674	1.4518		1.5266	2.6558	2.1061	3.2087	2.0494
O5	2.3123	1.4518	2.2674	1.5266		2.1061	2.6558	2.0494	3.2087
H6	2.0925	1.0919	2.9298	2.6558	2.1061		3.7667	1.8214	3.4863
H7	2.0925	2.9298	1.0919	2.1061	2.6558	3.7667		3.4863	1.8214
H8	2.0981	1.0898	3.1346	3.2087	2.0494	1.8214	3.4863		4.0368
H9	2.0981	3.1346	1.0898	2.0494	3.2087	3.4863	1.8214	4.0368

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	73.192	O1	C2	H6	109.816
O1	C2	H8	110.400	O1	C3	O5	73.192
O1	C3	H7	109.816	O1	C3	H9	110.400
C2	O1	C3	105.633	C2	O4	O5	39.214
C3	O5	O4	39.214	O4	C2	H6	98.361
O4	C2	H8	143.393	O5	C3	H7	98.361
O5	C3	H9	143.393	H6	C2	H8	113.204
H7	C3	H9	113.204

All results from a given calculation for C₂H₄O₃ (trioxolane124)

using model chemistry: B3PW91/6-31G

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	-0.519
2	C	0.139
3	C	0.139
4	O	-0.293
5	O	-0.293
6	H	0.201
7	H	0.201
8	H	0.213
9	H	0.213

	x	y	z
x	3.663	0.421	0.000
y	0.421	5.972	0.000
z	0.000	0.000	3.863

<r²>	87.722
(<r²>)^1/2	9.366

All results from a given calculation for C2H4O3 (trioxolane124)

using model chemistry: B3PW91/6-31G

States and conformations

All results from a given calculation for C₂H₄O₃ (trioxolane124)