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	hartrees
Energy at 0K	-304.125933
Energy at 298.15K	-304.132438
HF Energy	-304.125933
Nuclear repulsion energy	192.578590

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3028	3012	0.00
2	A	2948	2933	0.33
3	A	1477	1469	0.04
4	A	1361	1354	9.07
5	A	1170	1164	2.96
6	A	1098	1093	1.28
7	A	968	963	13.86
8	A	883	878	92.48
9	A	751	747	3.00
10	A	683	679	4.58
11	A	370	368	7.49
12	B	3026	3010	36.56
13	B	2946	2930	131.06
14	B	1469	1461	1.71
15	B	1320	1313	4.40
16	B	1166	1160	4.50
17	B	1094	1088	8.04
18	B	1016	1010	152.68
19	B	853	848	14.95
20	B	662	659	0.94
21	B	160	159	19.23

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.207
C2	0.000	1.142	0.323
C3	0.000	-1.142	0.323
O4	-0.392	-0.649	-0.961
O5	0.392	0.649	-0.961
H6	-1.011	1.588	0.295
H7	1.011	-1.588	0.295
H8	0.775	1.864	0.627
H9	-0.775	-1.864	0.627

	O1	C2	C3	O4	O5	H6	H7	H8	H9
O1		1.4433	1.4433	2.2964	2.2964	2.0911	2.0911	2.1001	2.1001
C2	1.4433		2.2832	2.2383	1.4305	1.1050	2.9105	1.1020	3.1189
C3	1.4433	2.2832		1.4305	2.2383	2.9105	1.1050	3.1189	1.1020
O4	2.2964	2.2383	1.4305		1.5165	2.6389	2.1039	3.1939	2.0363
O5	2.2964	1.4305	2.2383	1.5165		2.1039	2.6389	2.0363	3.1939
H6	2.0911	1.1050	2.9105	2.6389	2.1039		3.7641	1.8367	3.4759
H7	2.0911	2.9105	1.1050	2.1039	2.6389	3.7641		3.4759	1.8367
H8	2.1001	1.1020	3.1189	3.1939	2.0363	1.8367	3.4759		4.0374
H9	2.1001	3.1189	1.1020	2.0363	3.1939	3.4759	1.8367	4.0374

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	73.642	O1	C2	H6	109.574
O1	C2	H8	110.477	O1	C3	O5	73.642
O1	C3	H7	109.574	O1	C3	H9	110.477
C2	O1	C3	104.553	C2	O4	O5	39.166
C3	O5	O4	39.166	O4	C2	H6	98.514
O4	C2	H8	143.705	O5	C3	H7	98.514
O5	C3	H9	143.705	H6	C2	H8	112.650
H7	C3	H9	112.650

All results from a given calculation for C₂H₄O₃ (trioxolane124)

using model chemistry: BLYP/6-31+G**

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	-0.392
2	C	0.116
3	C	0.116
4	O	-0.209
5	O	-0.209
6	H	0.140
7	H	0.140
8	H	0.150
9	H	0.150

	x	y	z
x	5.024	0.250	0.000
y	0.250	6.892	0.000
z	0.000	0.000	5.335

<r²>	87.027
(<r²>)^1/2	9.329

All results from a given calculation for C2H4O3 (trioxolane124)

using model chemistry: BLYP/6-31+G**

States and conformations

All results from a given calculation for C₂H₄O₃ (trioxolane124)