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	hartrees
Energy at 0K	-303.960343
Energy at 298.15K	-303.966957
HF Energy	-303.960343
Nuclear repulsion energy	194.942997

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3006	2986	0.08
2	A	2923	2903	0.55
3	A	1467	1457	0.08
4	A	1358	1348	5.32
5	A	1177	1169	3.72
6	A	1103	1095	1.20
7	A	1002	995	11.66
8	A	922	916	77.71
9	A	790	784	5.34
10	A	716	711	2.84
11	A	380	377	5.77
12	B	3004	2983	39.11
13	B	2921	2901	155.28
14	B	1456	1446	1.17
15	B	1313	1304	5.57
16	B	1173	1165	5.34
17	B	1095	1088	8.13
18	B	1043	1035	153.31
19	B	890	884	14.04
20	B	679	674	1.20
21	B	166	165	13.83

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.198
C2	0.000	1.124	0.318
C3	0.000	-1.124	0.318
O4	-0.388	-0.632	-0.950
O5	0.388	0.632	-0.950
H6	-1.009	1.573	0.288
H7	1.009	-1.573	0.288
H8	0.767	1.854	0.617
H9	-0.767	-1.854	0.617

	O1	C2	C3	O4	O5	H6	H7	H8	H9
O1		1.4274	1.4274	2.2723	2.2723	2.0785	2.0785	2.0888	2.0888
C2	1.4274		2.2474	2.2004	1.4138	1.1049	2.8792	1.1009	3.0895
C3	1.4274	2.2474		1.4138	2.2004	2.8792	1.1049	3.0895	1.1009
O4	2.2723	2.2004	1.4138		1.4842	2.6038	2.0901	3.1582	2.0229
O5	2.2723	1.4138	2.2004	1.4842		2.0901	2.6038	2.0229	3.1582
H6	2.0785	1.1049	2.8792	2.6038	2.0901		3.7372	1.8287	3.4509
H7	2.0785	2.8792	1.1049	2.0901	2.6038	3.7372		3.4509	1.8287
H8	2.0888	1.1009	3.0895	3.1582	2.0229	1.8287	3.4509		4.0130
H9	2.0888	3.0895	1.1009	2.0229	3.1582	3.4509	1.8287	4.0130

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	74.151	O1	C2	H6	109.669
O1	C2	H8	110.756	O1	C3	O5	74.151
O1	C3	H7	109.669	O1	C3	H9	110.756
C2	O1	C3	103.861	C2	O4	O5	39.422
C3	O5	O4	39.422	O4	C2	H6	98.483
O4	C2	H8	144.015	O5	C3	H7	98.483
O5	C3	H9	144.015	H6	C2	H8	111.998
H7	C3	H9	111.998

All results from a given calculation for C₂H₄O₃ (trioxolane124)

using model chemistry: PBEPBE/cc-pVTZ

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	-0.261
2	C	0.144
3	C	0.144
4	O	-0.152
5	O	-0.152
6	H	0.055
7	H	0.055
8	H	0.083
9	H	0.083

	x	y	z
x	4.668	0.220	0.000
y	0.220	6.747	0.000
z	0.000	0.000	4.813

<r²>	84.922
(<r²>)^1/2	9.215

All results from a given calculation for C2H4O3 (trioxolane124)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄O₃ (trioxolane124)