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	hartrees
Energy at 0K	-228.863082
Energy at 298.15K	-228.870286
Nuclear repulsion energy	136.070194

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3282	2989	0.00
2	A_g	3179	2895	0.00
3	A_g	1611	1467	0.00
4	A_g	1568	1428	0.00
5	A_g	1387	1263	0.00
6	A_g	1269	1155	0.00
7	A_g	982	894	0.00
8	A_g	539	491	0.00
9	A_u	3252	2961	97.70
10	A_u	1569	1429	13.36
11	A_u	1263	1150	5.61
12	A_u	222	202	2.39
13	A_u	21	19	12.62
14	B_g	3251	2961	0.00
15	B_g	1569	1428	0.00
16	B_g	1268	1154	0.00
17	B_g	278	253	0.00
18	B_u	3283	2989	52.67
19	B_u	3176	2892	119.70
20	B_u	1605	1462	21.99
21	B_u	1555	1416	15.93
22	B_u	1276	1162	10.78
23	B_u	1166	1062	184.21
24	B_u	335	305	11.19

Atom	x (Å)	y (Å)	z (Å)
O1	-0.419	0.556	0.000
O2	0.419	-0.556	0.000
C3	0.419	1.677	0.000
C4	-0.419	-1.677	0.000
H5	-0.244	2.539	0.000
H6	1.045	1.689	0.892
H7	1.045	1.689	-0.892
H8	0.244	-2.539	0.000
H9	-1.045	-1.689	0.892
H10	-1.045	-1.689	-0.892

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.3933	1.3991	2.2329	1.9899	2.0550	2.0550	3.1652	2.4959	2.4959
O2	1.3933		2.2329	1.3991	3.1652	2.4959	2.4959	1.9899	2.0550	2.0550
C3	1.3991	2.2329		3.4562	1.0874	1.0899	1.0899	4.2187	3.7772	3.7772
C4	2.2329	1.3991	3.4562		4.2187	3.7772	3.7772	1.0874	1.0899	1.0899
H5	1.9899	3.1652	1.0874	4.2187		1.7828	1.7828	5.1005	4.3944	4.3944
H6	2.0550	2.4959	1.0899	3.7772	1.7828		1.7841	4.3944	3.9725	4.3548
H7	2.0550	2.4959	1.0899	3.7772	1.7828	1.7841		4.3944	4.3548	3.9725
H8	3.1652	1.9899	4.2187	1.0874	5.1005	4.3944	4.3944		1.7828	1.7828
H9	2.4959	2.0550	3.7772	1.0899	4.3944	3.9725	4.3548	1.7828		1.7841
H10	2.4959	2.0550	3.7772	1.0899	4.3944	4.3548	3.9725	1.7828	1.7841

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	106.191	O1	C3	H5	105.631
O1	C3	H6	110.695	O1	C3	H7	110.695
O2	O1	C3	106.191	O2	C4	H8	105.631
O2	C4	H9	110.695	O2	C4	H10	110.695
H5	C3	H6	109.935	H5	C3	H7	109.935
H6	C3	H7	109.874	H8	C4	H9	109.935
H8	C4	H10	109.935	H9	C4	H10	109.874

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)

using model chemistry: HF/aug-cc-pVDZ

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	-0.536
2	O	-0.536
3	C	0.944
4	C	0.944
5	H	-0.201
6	H	-0.103
7	H	-0.103
8	H	-0.201
9	H	-0.103
10	H	-0.103

	x	y	z
x	4.877	0.146	0.000
y	0.146	6.975	0.000
z	0.000	0.000	4.601

<r²>	90.188
(<r²>)^1/2	9.497

All results from a given calculation for CH3OOCH3 (dimethylperoxide)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)