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	hartrees
Energy at 0K	-302.554726
Energy at 298.15K	-302.561718
HF Energy	-302.554726
Nuclear repulsion energy	200.225795

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3275	2966	2.85
2	A	3198	2895	1.59
3	A	1682	1523	0.15
4	A	1585	1436	26.37
5	A	1350	1223	3.18
6	A	1285	1163	21.69
7	A	1240	1122	35.81
8	A	1102	998	15.23
9	A	1048	949	65.47
10	A	844	764	0.02
11	A	379	343	5.60
12	B	3276	2967	73.87
13	B	3193	2891	158.74
14	B	1668	1510	10.71
15	B	1511	1368	6.24
16	B	1346	1219	5.50
17	B	1271	1150	50.03
18	B	1249	1131	215.16
19	B	1101	997	5.06
20	B	806	730	3.16
21	B	179	162	18.10

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.158
C2	0.000	1.110	0.321
C3	0.000	-1.110	0.321
O4	-0.333	-0.608	-0.934
O5	0.333	0.608	-0.934
H6	-0.983	1.571	0.307
H7	0.983	-1.571	0.307
H8	0.764	1.819	0.609
H9	-0.764	-1.819	0.609

	O1	C2	C3	O4	O5	H6	H7	H8	H9
O1		1.3907	1.3907	2.2043	2.2043	2.0391	2.0391	2.0480	2.0480
C2	1.3907		2.2201	2.1534	1.3917	1.0854	2.8551	1.0814	3.0407
C3	1.3907	2.2201		1.3917	2.1534	2.8551	1.0854	3.0407	1.0814
O4	2.2043	2.1534	1.3917		1.3866	2.5900	2.0486	3.0781	2.0082
O5	2.2043	1.3917	2.1534	1.3866		2.0486	2.5900	2.0082	3.0781
H6	2.0391	1.0854	2.8551	2.5900	2.0486		3.7054	1.7901	3.4100
H7	2.0391	2.8551	1.0854	2.0486	2.5900	3.7054		3.4100	1.7901
H8	2.0480	1.0814	3.0407	3.0781	2.0082	1.7901	3.4100		3.9459
H9	2.0480	3.0407	1.0814	2.0082	3.0781	3.4100	1.7901	3.9459

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	73.389	O1	C2	H6	110.268
O1	C2	H8	111.262	O1	C3	O5	73.389
O1	C3	H7	110.268	O1	C3	H9	111.262
C2	O1	C3	105.913	C2	O4	O5	39.276
C3	O5	O4	39.276	O4	C2	H6	101.012
O4	C2	H8	141.967	O5	C3	H7	101.012
O5	C3	H9	141.967	H6	C2	H8	111.408
H7	C3	H9	111.408

All results from a given calculation for C₂H₄O₃ (trioxolane124)

using model chemistry: HF/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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Number	Element	Mulliken
1	O	-0.446
2	C	0.204
3	C	0.204
4	O	-0.266
5	O	-0.266
6	H	0.133
7	H	0.133
8	H	0.152
9	H	0.152

	x	y	z
x	3.925	0.237	0.000
y	0.237	5.534	0.000
z	0.000	0.000	3.736

<r²>	81.547
(<r²>)^1/2	9.030

All results from a given calculation for C2H4O3 (trioxolane124)

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

States and conformations

All results from a given calculation for C₂H₄O₃ (trioxolane124)