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	hartrees
Energy at 0K	-304.087611
Energy at 298.15K	-304.094429
HF Energy	-304.087611
Nuclear repulsion energy	197.063457

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3157	3008	0.31
2	A	3061	2916	0.53
3	A	1554	1480	0.05
4	A	1434	1366	16.21
5	A	1240	1181	4.74
6	A	1169	1114	0.03
7	A	1090	1038	36.18
8	A	1004	956	58.70
9	A	926	882	33.26
10	A	769	732	0.32
11	A	387	369	7.72
12	B	3157	3007	36.32
13	B	3059	2914	130.79
14	B	1545	1471	2.18
15	B	1380	1314	6.49
16	B	1236	1177	5.46
17	B	1165	1110	12.19
18	B	1141	1087	195.30
19	B	981	934	4.56
20	B	735	701	2.60
21	B	176	168	21.17

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.177
C2	0.000	1.120	0.323
C3	0.000	-1.120	0.323
O4	0.354	0.617	-0.945
O5	-0.354	-0.617	-0.945
H6	0.774	1.836	0.611
H7	-0.774	-1.836	0.611
H8	-0.997	1.581	0.305
H9	0.997	-1.581	0.305

	O1	C2	C3	O4	O5	H6	H7	H8	H9
O1		1.4091	1.4091	2.2387	2.2387	2.0715	2.0715	2.0631	2.0631
C2	1.4091		2.2410	1.4100	2.1798	1.0927	3.0700	1.0985	2.8800
C3	1.4091	2.2410		2.1798	1.4100	3.0700	1.0927	2.8800	1.0985
O4	2.2387	1.4100	2.1798		1.4222	2.0216	3.1164	2.0783	2.6090
O5	2.2387	2.1798	1.4100	1.4222		3.1164	2.0216	2.6090	2.0783
H6	2.0715	1.0927	3.0700	2.0216	3.1164		3.9854	1.8148	3.4389
H7	2.0715	3.0700	1.0927	3.1164	2.0216	3.9854		3.4389	1.8148
H8	2.0631	1.0985	2.8800	2.0783	2.6090	1.8148	3.4389		3.7389
H9	2.0631	2.8800	1.0985	2.6090	2.0783	3.4389	1.8148	3.7389

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	105.144	O1	C2	H6	111.165
O1	C2	H8	110.106	O1	C3	O5	105.144
O1	C3	H7	111.165	O1	C3	H9	110.106
C2	O1	C3	105.348	C2	O4	O5	100.645
C3	O5	O4	100.645	O4	C2	H6	107.075
O4	C2	H8	111.285	O5	C3	H7	107.075
O5	C3	H9	111.285	H6	C2	H8	111.832
H7	C3	H9	111.832

All results from a given calculation for C₂H₄O₃ (trioxolane124)

using model chemistry: wB97X-D/cc-pVDZ

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	-0.433
2	C	0.121
3	C	0.121
4	O	-0.222
5	O	-0.222
6	H	0.165
7	H	0.165
8	H	0.152
9	H	0.152

	x	y	z
x	4.617	0.202	0.000
y	0.202	6.150	0.000
z	0.000	0.000	4.653

<r²>	83.707
(<r²>)^1/2	9.149

All results from a given calculation for C2H4O3 (trioxolane124)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄O₃ (trioxolane124)