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	hartrees
Energy at 0K	-304.072803
Energy at 298.15K	-304.079549
HF Energy	-303.732594
Nuclear repulsion energy	196.291792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3135	3007	0.27
2	A	3051	2927	0.67
3	A	1546	1483	0.01
4	A	1431	1373	8.50
5	A	1236	1186	3.26
6	A	1157	1110	0.09
7	A	1057	1014	29.75
8	A	970	930	69.06
9	A	853	818	13.39
10	A	754	724	0.75
11	A	380	364	6.33
12	B	3134	3006	38.69
13	B	3049	2925	135.74
14	B	1536	1474	2.50
15	B	1382	1326	4.92
16	B	1229	1179	4.29
17	B	1154	1107	11.65
18	B	1100	1055	182.56
19	B	943	905	6.12
20	B	709	680	1.87
21	B	171	164	16.44

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.183
C2	0.000	1.120	0.324
C3	0.000	-1.120	0.324
O4	0.357	0.622	-0.949
O5	-0.357	-0.622	-0.949
H6	0.767	1.836	0.611
H7	-0.767	-1.836	0.611
H8	-0.993	1.578	0.306
H9	0.993	-1.578	0.306

	O1	C2	C3	O4	O5	H6	H7	H8	H9
O1		1.4114	1.4114	2.2486	2.2486	2.0705	2.0705	2.0601	2.0601
C2	1.4114		2.2396	1.4119	2.1861	1.0881	3.0674	1.0935	2.8745
C3	1.4114	2.2396		2.1861	1.4119	3.0674	1.0881	2.8745	1.0935
O4	2.2486	1.4119	2.1861		1.4339	2.0187	3.1204	2.0757	2.6108
O5	2.2486	2.1861	1.4119	1.4339		3.1204	2.0187	2.6108	2.0757
H6	2.0705	1.0881	3.0674	2.0187	3.1204		3.9799	1.8045	3.4351
H7	2.0705	3.0674	1.0881	3.1204	2.0187	3.9799		3.4351	1.8045
H8	2.0601	1.0935	2.8745	2.0757	2.6108	1.8045	3.4351		3.7284
H9	2.0601	2.8745	1.0935	2.6108	2.0757	3.4351	1.8045	3.7284

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	105.583	O1	C2	H6	111.203
O1	C2	H8	110.009	O1	C3	O5	105.583
O1	C3	H7	111.203	O1	C3	H9	110.009
C2	O1	C3	105.007	C2	O4	O5	100.378
C3	O5	O4	100.378	O4	C2	H6	106.985
O4	C2	H8	111.253	O5	C3	H7	106.985
O5	C3	H9	111.253	H6	C2	H8	111.613
H7	C3	H9	111.613

All results from a given calculation for C₂H₄O₃ (trioxolane124)

using model chemistry: B2PLYP/cc-pVTZ

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	-0.338
2	C	0.194
3	C	0.194
4	O	-0.193
5	O	-0.193
6	H	0.095
7	H	0.095
8	H	0.073
9	H	0.073

	x	y	z
x	4.383	0.234	0.000
y	0.234	6.307	0.000
z	0.000	0.000	4.526

<r²>	83.981
(<r²>)^1/2	9.164

All results from a given calculation for C2H4O3 (trioxolane124)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄O₃ (trioxolane124)