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	hartrees
Energy at 0K	-230.161436
Energy at 298.15K	-230.168427
Nuclear repulsion energy	134.373223

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3123	3003	0.00
2	A_g	3011	2895	0.00
3	A_g	1514	1456	0.00
4	A_g	1446	1390	0.00
5	A_g	1270	1221	0.00
6	A_g	1087	1045	0.00
7	A_g	864	831	0.00
8	A_g	488	469	0.00
9	A_u	3073	2955	89.08
10	A_u	1453	1397	13.72
11	A_u	1172	1127	1.75
12	A_u	205	197	3.06
13	A_u	31	30	9.74
14	B_g	3073	2955	0.00
15	B_g	1451	1395	0.00
16	B_g	1177	1132	0.00
17	B_g	260	250	0.00
18	B_u	3123	3003	27.19
19	B_u	3007	2892	102.91
20	B_u	1507	1449	25.80
21	B_u	1437	1382	3.83
22	B_u	1171	1126	16.54
23	B_u	1074	1033	104.58
24	B_u	303	292	10.90

Atom	x (Å)	y (Å)	z (Å)
O1	-0.434	0.581	0.000
O2	0.434	-0.581	0.000
C3	0.434	1.683	0.000
C4	-0.434	-1.683	0.000
H5	-0.220	2.556	0.000
H6	1.064	1.697	0.895
H7	1.064	1.697	-0.895
H8	0.220	-2.556	0.000
H9	-1.064	-1.697	0.895
H10	-1.064	-1.697	-0.895

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.4500	1.4038	2.2638	1.9871	2.0717	2.0717	3.2040	2.5264	2.5264
O2	1.4500		2.2638	1.4038	3.2040	2.5264	2.5264	1.9871	2.0717	2.0717
C3	1.4038	2.2638		3.4768	1.0907	1.0943	1.0943	4.2447	3.8039	3.8039
C4	2.2638	1.4038	3.4768		4.2447	3.8039	3.8039	1.0907	1.0943	1.0943
H5	1.9871	3.2040	1.0907	4.2447		1.7854	1.7854	5.1309	4.4270	4.4270
H6	2.0717	2.5264	1.0943	3.8039	1.7854		1.7894	4.4270	4.0055	4.3870
H7	2.0717	2.5264	1.0943	3.8039	1.7854	1.7894		4.4270	4.3870	4.0055
H8	3.2040	1.9871	4.2447	1.0907	5.1309	4.4270	4.4270		1.7854	1.7854
H9	2.5264	2.0717	3.8039	1.0943	4.4270	4.0055	4.3870	1.7854		1.7894
H10	2.5264	2.0717	3.8039	1.0943	4.4270	4.3870	4.0055	1.7854	1.7894

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	104.970	O1	C3	H5	104.919
O1	C3	H6	111.456	O1	C3	H7	111.456
O2	O1	C3	104.970	O2	C4	H8	104.919
O2	C4	H9	111.456	O2	C4	H10	111.456
H5	C3	H6	109.601	H5	C3	H7	109.601
H6	C3	H7	109.694	H8	C4	H9	109.601
H8	C4	H10	109.601	H9	C4	H10	109.694

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)

using model chemistry: B3PW91/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	-0.180
2	O	-0.180
3	C	-0.033
4	C	-0.033
5	H	0.088
6	H	0.063
7	H	0.063
8	H	0.088
9	H	0.063
10	H	0.063

	x	y	z
x	4.877	0.345	0.000
y	0.345	7.250	0.000
z	0.000	0.000	4.576

<r²>	91.595
(<r²>)^1/2	9.571

All results from a given calculation for CH3OOCH3 (dimethylperoxide)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)