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	hartrees
Energy at 0K	-302.388121
Energy at 298.15K	-302.394759
HF Energy	-302.388121
Nuclear repulsion energy	191.767390

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3188	3050	0.51
2	A	3111	2977	0.05
3	A	1580	1511	0.02
4	A	1411	1350	0.82
5	A	1215	1162	0.21
6	A	1120	1072	0.29
7	A	1014	970	7.71
8	A	951	910	11.88
9	A	894	855	45.21
10	A	718	687	0.51
11	A	360	345	7.17
12	B	3191	3053	46.87
13	B	3106	2972	86.26
14	B	1560	1492	3.35
15	B	1353	1294	4.10
16	B	1194	1142	1.80
17	B	1108	1060	9.09
18	B	1046	1000	156.78
19	B	875	837	0.89
20	B	661	632	4.62
21	B	173	165	22.80

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.219
C2	0.000	1.146	0.327
C3	0.000	-1.146	0.327
O4	-0.424	-0.628	-0.967
O5	0.424	0.628	-0.967
H6	-0.999	1.574	0.262
H7	0.999	-1.574	0.262
H8	0.754	1.866	0.635
H9	-0.754	-1.866	0.635

	O1	C2	C3	O4	O5	H6	H7	H8	H9
O1		1.4519	1.4519	2.3128	2.3128	2.0952	2.0952	2.0958	2.0958
C2	1.4519		2.2914	2.2357	1.4563	1.0890	2.8978	1.0874	3.1200
C3	1.4519	2.2914		1.4563	2.2357	2.8978	1.0890	3.1200	1.0874
O4	2.3128	2.2357	1.4563		1.5155	2.5858	2.1046	3.1893	2.0507
O5	2.3128	1.4563	2.2357	1.5155		2.1046	2.5858	2.0507	3.1893
H6	2.0952	1.0890	2.8978	2.5858	2.1046		3.7280	1.8164	3.4683
H7	2.0952	2.8978	1.0890	2.1046	2.5858	3.7280		3.4683	1.8164
H8	2.0958	1.0874	3.1200	3.1893	2.0507	1.8164	3.4683		4.0254
H9	2.0958	3.1200	1.0874	2.0507	3.1893	3.4683	1.8164	4.0254

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	74.294	O1	C2	H6	110.281
O1	C2	H8	110.424	O1	C3	O5	74.294
O1	C3	H7	110.281	O1	C3	H9	110.424
C2	O1	C3	104.208	C2	O4	O5	40.219
C3	O5	O4	40.219	O4	C2	H6	95.919
O4	C2	H8	145.164	O5	C3	H7	95.919
O5	C3	H9	145.164	H6	C2	H8	113.148
H7	C3	H9	113.148

All results from a given calculation for C₂H₄O₃ (trioxolane124)

using model chemistry: B1B95/3-21G

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	-0.506
2	C	0.047
3	C	0.047
4	O	-0.280
5	O	-0.280
6	H	0.237
7	H	0.237
8	H	0.249
9	H	0.249

	x	y	z
x	3.437	0.397	0.000
y	0.397	5.562	0.000
z	0.000	0.000	3.379

<r²>	86.624
(<r²>)^1/2	9.307

All results from a given calculation for C2H4O3 (trioxolane124)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for C₂H₄O₃ (trioxolane124)