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	hartrees
Energy at 0K	-302.368936
Energy at 298.15K	-302.375645
HF Energy	-302.368936
Nuclear repulsion energy	191.353459

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3007	0.24
2	A	3105	2941	0.13
3	A	1591	1507	0.00
4	A	1420	1345	1.19
5	A	1224	1159	0.17
6	A	1142	1082	1.08
7	A	1051	995	12.15
8	A	984	932	2.86
9	A	916	867	49.30
10	A	734	696	0.47
11	A	365	346	7.28
12	B	3179	3011	41.28
13	B	3100	2936	55.17
14	B	1572	1489	4.31
15	B	1360	1288	4.36
16	B	1203	1139	1.51
17	B	1130	1071	12.68
18	B	1074	1017	159.30
19	B	908	860	0.93
20	B	684	648	5.58
21	B	184	174	25.54

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.218
C2	0.000	1.154	0.332
C3	0.000	-1.154	0.332
O4	0.406	0.635	-0.972
O5	-0.406	-0.635	-0.972
H6	0.764	1.867	0.636
H7	-0.764	-1.867	0.636
H8	-0.998	1.585	0.278
H9	0.998	-1.585	0.278

	O1	C2	C3	O4	O5	H6	H7	H8	H9
O1		1.4547	1.4547	2.3166	2.3166	2.0992	2.0992	2.0963	2.0963
C2	1.4547		2.3071	1.4614	2.2502	1.0882	3.1302	1.0892	2.9157
C3	1.4547	2.3071		2.2502	1.4614	3.1302	1.0882	2.9157	1.0892
O4	2.3166	1.4614	2.2502		1.5069	2.0575	3.1957	2.1073	2.6158
O5	2.3166	2.2502	1.4614	1.5069		3.1957	2.0575	2.6158	2.1073
H6	2.0992	1.0882	3.1302	2.0575	3.1957		4.0338	1.8200	3.4786
H7	2.0992	3.1302	1.0882	3.1957	2.0575	4.0338		3.4786	1.8200
H8	2.0963	1.0892	2.9157	2.1073	2.6158	1.8200	3.4786		3.7472
H9	2.0963	2.9157	1.0892	2.6158	2.1073	3.4786	1.8200	3.7472

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	105.198	O1	C2	H6	110.448
O1	C2	H8	110.153	O1	C3	O5	105.198
O1	C3	H7	110.448	O1	C3	H9	110.153
C2	O1	C3	104.928	C2	O4	O5	98.583
C3	O5	O4	98.583	O4	C2	H6	106.693
O4	C2	H8	110.574	O5	C3	H7	106.693
O5	C3	H9	110.574	H6	C2	H8	113.407
H7	C3	H9	113.407

All results from a given calculation for C₂H₄O₃ (trioxolane124)

using model chemistry: M06-2X/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	-0.529
2	C	0.092
3	C	0.092
4	O	-0.294
5	O	-0.294
6	H	0.241
7	H	0.241
8	H	0.227
9	H	0.227

	x	y	z
x	3.331	0.400	0.000
y	0.400	5.439	0.000
z	0.000	0.000	3.319

<r²>	87.249
(<r²>)^1/2	9.341

All results from a given calculation for C2H4O3 (trioxolane124)

using model chemistry: M06-2X/3-21G*

States and conformations

All results from a given calculation for C₂H₄O₃ (trioxolane124)