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	hartrees
Energy at 0K	-229.982345
Energy at 298.15K	-229.989221
Nuclear repulsion energy	132.857916

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3042	3021	0.00
2	A_g	2928	2908	0.00
3	A_g	1468	1458	0.00
4	A_g	1390	1381	0.00
5	A_g	1222	1213	0.00
6	A_g	1007	1000	0.00
7	A_g	796	791	0.00
8	A_g	464	460	0.00
9	A_u	2984	2964	100.87
10	A_u	1397	1388	13.40
11	A_u	1131	1124	1.09
12	A_u	202	201	3.36
13	A_u	32	31	8.52
14	B_g	2984	2963	0.00
15	B_g	1395	1386	0.00
16	B_g	1137	1129	0.00
17	B_g	256	254	0.00
18	B_u	3041	3020	25.45
19	B_u	2925	2904	111.12
20	B_u	1461	1451	28.75
21	B_u	1383	1373	2.00
22	B_u	1125	1117	20.20
23	B_u	1024	1017	79.03
24	B_u	290	288	10.92

Atom	x (Å)	y (Å)	z (Å)
O1	-0.444	0.597	0.000
O2	0.444	-0.597	0.000
C3	0.444	1.695	0.000
C4	-0.444	-1.695	0.000
H5	-0.212	2.577	0.000
H6	1.078	1.708	0.902
H7	1.078	1.708	-0.902
H8	0.212	-2.577	0.000
H9	-1.078	-1.708	0.902
H10	-1.078	-1.708	-0.902

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.4871	1.4126	2.2918	1.9942	2.0895	2.0895	3.2408	2.5547	2.5547
O2	1.4871		2.2918	1.4126	3.2408	2.5547	2.5547	1.9942	2.0895	2.0895
C3	1.4126	2.2918		3.5049	1.0991	1.1029	1.1029	4.2788	3.8357	3.8357
C4	2.2918	1.4126	3.5049		4.2788	3.8357	3.8357	1.0991	1.1029	1.1029
H5	1.9942	3.2408	1.0991	4.2788		1.7985	1.7985	5.1719	4.4639	4.4639
H6	2.0895	2.5547	1.1029	3.8357	1.7985		1.8041	4.4639	4.0396	4.4242
H7	2.0895	2.5547	1.1029	3.8357	1.7985	1.8041		4.4639	4.4242	4.0396
H8	3.2408	1.9942	4.2788	1.0991	5.1719	4.4639	4.4639		1.7985	1.7985
H9	2.5547	2.0895	3.8357	1.1029	4.4639	4.0396	4.4242	1.7985		1.8041
H10	2.5547	2.0895	3.8357	1.1029	4.4639	4.4242	4.0396	1.7985	1.8041

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	104.410	O1	C3	H5	104.424
O1	C3	H6	111.739	O1	C3	H7	111.739
O2	O1	C3	104.410	O2	C4	H8	104.424
O2	C4	H9	111.739	O2	C4	H10	111.739
H5	C3	H6	109.523	H5	C3	H7	109.523
H6	C3	H7	109.746	H8	C4	H9	109.523
H8	C4	H10	109.523	H9	C4	H10	109.746

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)

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	-0.165
2	O	-0.165
3	C	-0.066
4	C	-0.066
5	H	0.098
6	H	0.067
7	H	0.067
8	H	0.098
9	H	0.067
10	H	0.067

	x	y	z
x	5.151	0.490	0.000
y	0.490	7.840	0.000
z	0.000	0.000	4.827

<r²>	93.375
(<r²>)^1/2	9.663

All results from a given calculation for CH3OOCH3 (dimethylperoxide)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)