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	hartrees
Energy at 0K	-303.544290
Energy at 298.15K	-303.551130
HF Energy	-302.551738
Nuclear repulsion energy	197.666538

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3009	0.98
2	A	3093	2930	0.58
3	A	1575	1492	0.01
4	A	1476	1398	13.55
5	A	1273	1205	4.19
6	A	1188	1125	0.28
7	A	1125	1066	41.08
8	A	1030	976	42.12
9	A	920	871	17.20
10	A	781	739	0.22
11	A	389	368	5.83
12	B	3177	3009	39.52
13	B	3091	2928	108.57
14	B	1562	1480	4.93
15	B	1415	1340	3.22
16	B	1265	1198	6.31
17	B	1181	1119	18.26
18	B	1164	1103	184.77
19	B	1027	972	3.16
20	B	741	702	2.70
21	B	170	161	16.27

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.181
C2	0.000	1.113	0.318
C3	0.000	-1.113	0.318
O4	-0.375	-0.611	-0.941
O5	0.375	0.611	-0.941
H6	-0.999	1.559	0.280
H7	0.999	-1.559	0.280
H8	0.758	1.838	0.615
H9	-0.758	-1.838	0.615

	O1	C2	C3	O4	O5	H6	H7	H8	H9
O1		1.4086	1.4086	2.2400	2.2400	2.0595	2.0595	2.0676	2.0676
C2	1.4086		2.2257	2.1673	1.4056	1.0947	2.8529	1.0907	3.0615
C3	1.4086	2.2257		1.4056	2.1673	2.8529	1.0947	3.0615	1.0907
O4	2.2400	2.1673	1.4056		1.4340	2.5673	2.0676	3.1153	2.0183
O5	2.2400	1.4056	2.1673	1.4340		2.0676	2.5673	2.0183	3.1153
H6	2.0595	1.0947	2.8529	2.5673	2.0676		3.7034	1.8103	3.4226
H7	2.0595	2.8529	1.0947	2.0676	2.5673	3.7034		3.4226	1.8103
H8	2.0676	1.0907	3.0615	3.1153	2.0183	1.8103	3.4226		3.9772
H9	2.0676	3.0615	1.0907	2.0183	3.1153	3.4226	1.8103	3.9772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	74.188	O1	C2	H6	110.082
O1	C2	H8	111.001	O1	C3	O5	74.188
O1	C3	H7	110.082	O1	C3	H9	111.001
C2	O1	C3	104.375	C2	O4	O5	39.769
C3	O5	O4	39.769	O4	C2	H6	98.429
O4	C2	H8	143.869	O5	C3	H7	98.429
O5	C3	H9	143.869	H6	C2	H8	111.866
H7	C3	H9	111.866

All results from a given calculation for C₂H₄O₃ (trioxolane124)

using model chemistry: CCD/6-31G(2df,p)

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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All results from a given calculation for C2H4O3 (trioxolane124)

using model chemistry: CCD/6-31G(2df,p)

States and conformations

All results from a given calculation for C₂H₄O₃ (trioxolane124)