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	hartrees
Energy at 0K	-300.088172
Energy at 298.15K	-300.094550
HF Energy	-300.088172
Nuclear repulsion energy	190.528200

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3384	2988	0.00
2	A	3252	2871	0.18
3	A	1651	1458	0.00
4	A	1478	1305	0.60
5	A	1278	1128	3.14
6	A	1212	1070	1.24
7	A	1127	995	0.13
8	A	1051	928	2.11
9	A	992	876	13.40
10	A	743	656	0.17
11	A	342	302	3.48
12	B	3386	2990	8.97
13	B	3248	2868	28.95
14	B	1637	1446	6.00
15	B	1376	1215	1.05
16	B	1259	1112	3.61
17	B	1157	1022	53.49
18	B	1125	993	10.61
19	B	1023	903	0.04
20	B	698	616	4.10
21	B	106	94	11.39

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.255
C2	0.000	1.142	0.329
C3	0.000	-1.142	0.329
O4	-0.383	-0.618	-0.992
O5	0.383	0.618	-0.992
H6	-1.013	1.617	0.309
H7	1.013	-1.617	0.309
H8	0.761	1.895	0.633
H9	-0.761	-1.895	0.633

	O1	C2	C3	O4	O5	H6	H7	H8	H9
O1		1.4701	1.4701	2.3619	2.3619	2.1302	2.1302	2.1349	2.1349
C2	1.4701		2.2840	2.2342	1.4721	1.1192	2.9394	1.1128	3.1457
C3	1.4701	2.2840		1.4721	2.2342	2.9394	1.1192	3.1457	1.1128
O4	2.3619	2.2342	1.4721		1.4551	2.6619	2.1540	3.2043	2.1007
O5	2.3619	1.4721	2.2342	1.4551		2.1540	2.6619	2.1007	3.2043
H6	2.1302	1.1192	2.9394	2.6619	2.1540		3.8167	1.8246	3.5364
H7	2.1302	2.9394	1.1192	2.1540	2.6619	3.8167		3.5364	1.8246
H8	2.1349	1.1128	3.1457	3.2043	2.1007	1.8246	3.5364		4.0844
H9	2.1349	3.1457	1.1128	2.1007	3.2043	3.5364	1.8246	4.0844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	76.135	O1	C2	H6	109.973
O1	C2	H8	110.733	O1	C3	O5	76.135
O1	C3	H7	109.973	O1	C3	H9	110.733
C2	O1	C3	101.942	C2	O4	O5	40.533
C3	O5	O4	40.533	O4	C2	H6	99.689
O4	C2	H8	144.286	O5	C3	H7	99.689
O5	C3	H9	144.286	H6	C2	H8	109.663
H7	C3	H9	109.663

All results from a given calculation for C₂H₄O₃ (trioxolane124)

using model chemistry: B1B95/STO-3G

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	-0.197
2	C	0.020
3	C	0.020
4	O	-0.105
5	O	-0.105
6	H	0.085
7	H	0.085
8	H	0.098
9	H	0.098

	x	y	z
x	1.934	0.251	0.000
y	0.251	3.793	0.000
z	0.000	0.000	2.222

<r²>	86.722
(<r²>)^1/2	9.312

All results from a given calculation for C2H4O3 (trioxolane124)

using model chemistry: B1B95/STO-3G

States and conformations

All results from a given calculation for C₂H₄O₃ (trioxolane124)