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	hartrees
Energy at 0K	-229.909486
Energy at 298.15K	-229.916327
Nuclear repulsion energy	133.093290

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3055	3024	0.00
2	A_g	2931	2900	0.00
3	A_g	1474	1459	0.00
4	A_g	1396	1381	0.00
5	A_g	1230	1218	0.00
6	A_g	1022	1012	0.00
7	A_g	808	800	0.00
8	A_g	468	463	0.00
9	A_u	2990	2959	96.96
10	A_u	1399	1385	9.95
11	A_u	1137	1125	0.88
12	A_u	203	201	3.24
13	A_u	9	9	7.88
14	B_g	2990	2959	0.00
15	B_g	1397	1383	0.00
16	B_g	1143	1131	0.00
17	B_g	260	257	0.00
18	B_u	3055	3024	24.19
19	B_u	2927	2896	104.73
20	B_u	1466	1451	28.85
21	B_u	1385	1371	3.73
22	B_u	1130	1119	19.51
23	B_u	1039	1029	73.75
24	B_u	292	289	10.14

Atom	x (Å)	y (Å)	z (Å)
O1	-0.443	0.592	0.000
O2	0.443	-0.592	0.000
C3	0.443	1.689	0.000
C4	-0.443	-1.689	0.000
H5	-0.213	2.575	0.000
H6	1.083	1.704	0.903
H7	1.083	1.704	-0.903
H8	0.213	-2.575	0.000
H9	-1.083	-1.704	0.903
H10	-1.083	-1.704	-0.903

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.4801	1.4104	2.2817	1.9958	2.0929	2.0929	3.2347	2.5491	2.5491
O2	1.4801		2.2817	1.4104	3.2347	2.5491	2.5491	1.9958	2.0929	2.0929
C3	1.4104	2.2817		3.4928	1.1023	1.1068	1.1068	4.2703	3.8285	3.8285
C4	2.2817	1.4104	3.4928		4.2703	3.8285	3.8285	1.1023	1.1068	1.1068
H5	1.9958	3.2347	1.1023	4.2703		1.8037	1.8037	5.1674	4.4587	4.4587
H6	2.0929	2.5491	1.1068	3.8285	1.8037		1.8066	4.4587	4.0375	4.4232
H7	2.0929	2.5491	1.1068	3.8285	1.8037	1.8066		4.4587	4.4232	4.0375
H8	3.2347	1.9958	4.2703	1.1023	5.1674	4.4587	4.4587		1.8037	1.8037
H9	2.5491	2.0929	3.8285	1.1068	4.4587	4.0375	4.4232	1.8037		1.8066
H10	2.5491	2.0929	3.8285	1.1068	4.4587	4.4232	4.0375	1.8037	1.8066

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	104.232	O1	C3	H5	104.510
O1	C3	H6	111.932	O1	C3	H7	111.932
O2	O1	C3	104.232	O2	C4	H8	104.510
O2	C4	H9	111.932	O2	C4	H10	111.932
H5	C3	H6	109.467	H5	C3	H7	109.467
H6	C3	H7	109.401	H8	C4	H9	109.467
H8	C4	H10	109.467	H9	C4	H10	109.401

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)

using model chemistry: PBEPBE/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	-0.155
2	O	-0.155
3	C	-0.240
4	C	-0.240
5	H	0.144
6	H	0.126
7	H	0.126
8	H	0.144
9	H	0.126
10	H	0.126

	x	y	z
x	4.573	0.385	0.000
y	0.385	7.225	0.000
z	0.000	0.000	4.317

<r²>	92.696
(<r²>)^1/2	9.628

All results from a given calculation for CH3OOCH3 (dimethylperoxide)

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

States and conformations

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)