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	hartrees
Energy at 0K	-304.133017
Energy at 298.15K	-304.139787
HF Energy	-304.133017
Nuclear repulsion energy	196.931199

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3112	2997	0.53
2	A	3022	2911	0.49
3	A	1529	1472	0.10
4	A	1426	1373	11.69
5	A	1232	1186	4.21
6	A	1150	1108	0.17
7	A	1058	1019	28.40
8	A	981	945	69.67
9	A	876	844	16.71
10	A	764	736	0.44
11	A	387	373	7.17
12	B	3111	2996	45.61
13	B	3019	2908	151.26
14	B	1517	1461	1.63
15	B	1371	1320	4.66
16	B	1226	1181	5.18
17	B	1145	1103	12.76
18	B	1112	1071	188.07
19	B	955	919	5.84
20	B	723	696	2.62
21	B	173	166	16.72

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.183
C2	0.000	1.118	0.319
C3	0.000	-1.118	0.319
O4	-0.371	-0.621	-0.944
O5	0.371	0.621	-0.944
H6	-1.000	1.568	0.290
H7	1.000	-1.568	0.290
H8	0.765	1.841	0.612
H9	-0.765	-1.841	0.612

	O1	C2	C3	O4	O5	H6	H7	H8	H9
O1		1.4131	1.4131	2.2465	2.2465	2.0636	2.0636	2.0741	2.0741
C2	1.4131		2.2360	2.1808	1.4068	1.0974	2.8665	1.0929	3.0704
C3	1.4131	2.2360		1.4068	2.1808	2.8665	1.0974	3.0704	1.0929
O4	2.2465	2.1808	1.4068		1.4467	2.5901	2.0733	3.1261	2.0158
O5	2.2465	1.4068	2.1808	1.4467		2.0733	2.5901	2.0158	3.1261
H6	2.0636	1.0974	2.8665	2.5901	2.0733		3.7200	1.8156	3.4324
H7	2.0636	2.8665	1.0974	2.0733	2.5901	3.7200		3.4324	1.8156
H8	2.0741	1.0929	3.0704	3.1261	2.0158	1.8156	3.4324		3.9876
H9	2.0741	3.0704	1.0929	2.0158	3.1261	3.4324	1.8156	3.9876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	73.932	O1	C2	H6	109.932
O1	C2	H8	111.074	O1	C3	O5	73.932
O1	C3	H7	109.932	O1	C3	H9	111.074
C2	O1	C3	104.592	C2	O4	O5	39.488
C3	O5	O4	39.488	O4	C2	H6	98.997
O4	C2	H8	143.304	O5	C3	H7	98.997
O5	C3	H9	143.304	H6	C2	H8	111.984
H7	C3	H9	111.984

All results from a given calculation for C₂H₄O₃ (trioxolane124)

using model chemistry: B3PW91/6-311G**

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	-0.366
2	C	0.150
3	C	0.150
4	O	-0.223
5	O	-0.223
6	H	0.124
7	H	0.124
8	H	0.132
9	H	0.132

	x	y	z
x	4.043	0.235	0.000
y	0.235	5.969	0.000
z	0.000	0.000	4.001

<r²>	83.526
(<r²>)^1/2	9.139

All results from a given calculation for C2H4O3 (trioxolane124)

using model chemistry: B3PW91/6-311G**

States and conformations

All results from a given calculation for C₂H₄O₃ (trioxolane124)