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	hartrees
Energy at 0K	-302.434326
Energy at 298.15K	-302.440690
HF Energy	-302.434326
Nuclear repulsion energy	187.742332

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3041	3025	0.61
2	A	2973	2956	0.05
3	A	1533	1525	0.02
4	A	1348	1340	1.49
5	A	1146	1139	0.44
6	A	1065	1060	0.00
7	A	918	913	1.20
8	A	823	818	36.91
9	A	803	799	12.16
10	A	671	668	0.82
11	A	347	345	6.13
12	B	3043	3027	67.15
13	B	2967	2951	121.31
14	B	1513	1504	5.92
15	B	1288	1281	2.26
16	B	1126	1119	2.57
17	B	1054	1048	5.35
18	B	938	933	128.85
19	B	761	757	7.01
20	B	612	608	1.31
21	B	149	148	17.57

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.250
C2	0.000	1.165	0.332
C3	0.000	-1.165	0.332
O4	-0.434	-0.652	-0.989
O5	0.434	0.652	-0.989
H6	-1.009	1.603	0.279
H7	1.009	-1.603	0.279
H8	0.766	1.891	0.639
H9	-0.766	-1.891	0.639

	O1	C2	C3	O4	O5	H6	H7	H8	H9
O1		1.4830	1.4830	2.3722	2.3722	2.1281	2.1281	2.1296	2.1296
C2	1.4830		2.3292	2.2878	1.4815	1.1010	2.9460	1.0996	3.1649
C3	1.4830	2.3292		1.4815	2.2878	2.9460	1.1010	3.1649	1.0996
O4	2.3722	2.2878	1.4815		1.5667	2.6507	2.1428	3.2494	2.0724
O5	2.3722	1.4815	2.2878	1.5667		2.1428	2.6507	2.0724	3.2494
H6	2.1281	1.1010	2.9460	2.6507	2.1428		3.7876	1.8338	3.5204
H7	2.1281	2.9460	1.1010	2.1428	2.6507	3.7876		3.5204	1.8338
H8	2.1296	1.0996	3.1649	3.2494	2.0724	1.8338	3.5204		4.0802
H9	2.1296	3.1649	1.0996	2.0724	3.2494	3.5204	1.8338	4.0802

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	74.562	O1	C2	H6	110.009
O1	C2	H8	110.213	O1	C3	O5	74.562
O1	C3	H7	110.009	O1	C3	H9	110.213
C2	O1	C3	103.490	C2	O4	O5	39.971
C3	O5	O4	39.971	O4	C2	H6	96.609
O4	C2	H8	144.874	O5	C3	H7	96.609
O5	C3	H9	144.874	H6	C2	H8	112.888
H7	C3	H9	112.888

All results from a given calculation for C₂H₄O₃ (trioxolane124)

using model chemistry: BLYP/3-21G

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	-0.437
2	C	0.050
3	C	0.050
4	O	-0.243
5	O	-0.243
6	H	0.199
7	H	0.199
8	H	0.213
9	H	0.213

	x	y	z
x	3.593	0.393	0.000
y	0.393	5.972	0.000
z	0.000	0.000	3.683

<r²>	89.676
(<r²>)^1/2	9.470

All results from a given calculation for C2H4O3 (trioxolane124)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for C₂H₄O₃ (trioxolane124)