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	hartrees
Energy at 0K	-304.077314
Energy at 298.15K	-304.084063
HF Energy	-304.077314
Nuclear repulsion energy	197.233777

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3098	2978	0.91
2	A	3009	2893	0.71
3	A	1530	1471	0.02
4	A	1428	1373	11.18
5	A	1229	1182	3.64
6	A	1153	1109	0.13
7	A	1071	1030	24.13
8	A	994	956	56.62
9	A	898	864	16.51
10	A	767	737	0.48
11	A	378	364	5.48
12	B	3097	2978	49.69
13	B	3006	2890	149.88
14	B	1517	1458	3.52
15	B	1371	1318	5.64
16	B	1222	1175	5.06
17	B	1146	1102	10.65
18	B	1120	1076	179.23
19	B	965	928	4.62
20	B	724	696	1.79
21	B	162	156	13.44

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.182
C2	0.000	1.115	0.319
C3	0.000	-1.115	0.319
O4	-0.367	-0.619	-0.944
O5	0.367	0.619	-0.944
H6	-1.000	1.571	0.294
H7	1.000	-1.571	0.294
H8	0.766	1.841	0.612
H9	-0.766	-1.841	0.612

	O1	C2	C3	O4	O5	H6	H7	H8	H9
O1		1.4096	1.4096	2.2443	2.2443	2.0635	2.0635	2.0734	2.0734
C2	1.4096		2.2291	2.1762	1.4053	1.1001	2.8664	1.0954	3.0669
C3	1.4096	2.2291		1.4053	2.1762	2.8664	1.1001	3.0669	1.0954
O4	2.2443	2.1762	1.4053		1.4401	2.5947	2.0761	3.1235	2.0178
O5	2.2443	1.4053	2.1762	1.4401		2.0761	2.5947	2.0178	3.1235
H6	2.0635	1.1001	2.8664	2.5947	2.0761		3.7257	1.8149	3.4348
H7	2.0635	2.8664	1.1001	2.0761	2.5947	3.7257		3.4348	1.8149
H8	2.0734	1.0954	3.0669	3.1235	2.0178	1.8149	3.4348		3.9873
H9	2.0734	3.0669	1.0954	2.0178	3.1235	3.4348	1.8149	3.9873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	74.052	O1	C2	H6	110.010
O1	C2	H8	111.115	O1	C3	O5	74.052
O1	C3	H7	110.010	O1	C3	H9	111.115
C2	O1	C3	104.505	C2	O4	O5	39.525
C3	O5	O4	39.525	O4	C2	H6	99.456
O4	C2	H8	143.269	O5	C3	H7	99.456
O5	C3	H9	143.269	H6	C2	H8	111.514
H7	C3	H9	111.514

All results from a given calculation for C₂H₄O₃ (trioxolane124)

using model chemistry: B3PW91/6-31G(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	-0.267
2	C	0.029
3	C	0.029
4	O	-0.178
5	O	-0.178
6	H	0.130
7	H	0.130
8	H	0.152
9	H	0.152

	x	y	z
x	4.212	0.219	0.000
y	0.219	6.034	0.000
z	0.000	0.000	4.098

<r²>	83.110
(<r²>)^1/2	9.116

All results from a given calculation for C2H4O3 (trioxolane124)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₂H₄O₃ (trioxolane124)