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	hartrees
Energy at 0K	-302.374299
Energy at 298.15K	-302.381107
HF Energy	-302.374299
Nuclear repulsion energy	194.257096

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3394	3065	0.46
2	A	3305	2984	0.74
3	A	1693	1528	0.10
4	A	1546	1396	6.62
5	A	1318	1190	0.08
6	A	1237	1117	4.01
7	A	1132	1022	47.82
8	A	1017	918	39.13
9	A	927	837	41.95
10	A	798	721	0.42
11	A	326	294	7.58
12	B	3397	3067	37.82
13	B	3301	2980	70.80
14	B	1682	1519	5.06
15	B	1491	1346	8.45
16	B	1313	1185	1.59
17	B	1236	1116	24.29
18	B	1171	1057	212.28
19	B	986	890	8.45
20	B	753	680	6.59
21	B	178	160	39.98

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.177
C2	0.000	1.158	0.339
C3	0.000	-1.158	0.339
O4	-0.333	-0.650	-0.963
O5	0.333	0.650	-0.963
H6	-0.976	1.608	0.331
H7	0.976	-1.608	0.331
H8	0.778	1.836	0.632
H9	-0.778	-1.836	0.632

	O1	C2	C3	O4	O5	H6	H7	H8	H9
O1		1.4294	1.4294	2.2614	2.2614	2.0627	2.0627	2.0673	2.0673
C2	1.4294		2.3169	2.2536	1.4376	1.0746	2.9337	1.0725	3.1080
C3	1.4294	2.3169		1.4376	2.2536	2.9337	1.0746	3.1080	1.0725
O4	2.2614	2.2536	1.4376		1.4610	2.6808	2.0752	3.1564	2.0375
O5	2.2614	1.4376	2.2536	1.4610		2.0752	2.6808	2.0375	3.1564
H6	2.0627	1.0746	2.9337	2.6808	2.0752		3.7622	1.7940	3.4634
H7	2.0627	2.9337	1.0746	2.0752	2.6808	3.7622		3.4634	1.7940
H8	2.0673	1.0725	3.1080	3.1564	2.0375	1.7940	3.4634		3.9886
H9	2.0673	3.1080	1.0725	2.0375	3.1564	3.4634	1.7940	3.9886

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	71.840	O1	C2	H6	110.122
O1	C2	H8	110.624	O1	C3	O5	71.840
O1	C3	H7	110.122	O1	C3	H9	110.624
C2	O1	C3	108.275	C2	O4	O5	38.597
C3	O5	O4	38.597	O4	C2	H6	101.351
O4	C2	H8	140.566	O5	C3	H7	101.351
O5	C3	H9	140.566	H6	C2	H8	113.345
H7	C3	H9	113.345

All results from a given calculation for C₂H₄O₃ (trioxolane124)

using model chemistry: HF/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	-0.704
2	C	0.322
3	C	0.322
4	O	-0.384
5	O	-0.384
6	H	0.201
7	H	0.201
8	H	0.213
9	H	0.213

	x	y	z
x	3.372	0.449	0.000
y	0.449	5.671	0.000
z	0.000	0.000	3.436

<r²>	86.183
(<r²>)^1/2	9.283

All results from a given calculation for C2H4O3 (trioxolane124)

using model chemistry: HF/6-31G

States and conformations

All results from a given calculation for C₂H₄O₃ (trioxolane124)