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	hartrees
Energy at 0K	-46.712828
Energy at 298.15K	-46.719711
Nuclear repulsion energy	76.476053

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3110	3031	0.00
2	A_g	2989	2913	0.00
3	A_g	1526	1487	0.00
4	A_g	1453	1416	0.00
5	A_g	1234	1202	0.00
6	A_g	1020	994	0.00
7	A_g	806	785	0.00
8	A_g	450	439	0.00
9	A_u	3089	3010	116.04
10	A_u	1469	1432	15.47
11	A_u	1151	1121	0.52
12	A_u	190	185	4.26
13	A_u	57	56	17.34
14	B_g	3088	3009	0.00
15	B_g	1469	1431	0.00
16	B_g	1151	1122	0.00
17	B_g	236	230	0.00
18	B_u	3110	3030	47.29
19	B_u	2986	2910	101.31
20	B_u	1521	1482	27.55
21	B_u	1445	1408	2.49
22	B_u	1150	1121	5.40
23	B_u	996	970	90.28
24	B_u	275	268	14.55

Atom	x (Å)	y (Å)	z (Å)
O1	-0.457	0.609	0.000
O2	0.457	-0.609	0.000
C3	0.457	1.749	0.000
C4	-0.457	-1.749	0.000
H5	-0.203	2.624	0.000
H6	1.083	1.743	0.901
H7	1.083	1.743	-0.901
H8	0.203	-2.624	0.000
H9	-1.083	-1.743	0.901
H10	-1.083	-1.743	-0.901

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.5236	1.4615	2.3583	2.0305	2.1143	2.1143	3.2999	2.5953	2.5953
O2	1.5236		2.3583	1.4615	3.2999	2.5953	2.5953	2.0305	2.1143	2.1143
C3	1.4615	2.3583		3.6157	1.0962	1.0971	1.0971	4.3802	3.9215	3.9215
C4	2.3583	1.4615	3.6157		4.3802	3.9215	3.9215	1.0962	1.0971	1.0971
H5	2.0305	3.2999	1.0962	4.3802		1.8009	1.8009	5.2633	4.5446	4.5446
H6	2.1143	2.5953	1.0971	3.9215	1.8009		1.8021	4.5446	4.1040	4.4822
H7	2.1143	2.5953	1.0971	3.9215	1.8009	1.8021		4.5446	4.4822	4.1040
H8	3.2999	2.0305	4.3802	1.0962	5.2633	4.5446	4.5446		1.8009	1.8009
H9	2.5953	2.1143	3.9215	1.0971	4.5446	4.1040	4.4822	1.8009		1.8021
H10	2.5953	2.1143	3.9215	1.0971	4.5446	4.4822	4.1040	1.8009	1.8021

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	104.358	O1	C3	H5	104.193
O1	C3	H6	110.648	O1	C3	H7	110.648
O2	O1	C3	104.358	O2	C4	H8	104.193
O2	C4	H9	110.648	O2	C4	H10	110.648
H5	C3	H6	110.387	H5	C3	H7	110.387
H6	C3	H7	110.427	H8	C4	H9	110.387
H8	C4	H10	110.387	H9	C4	H10	110.427

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)

using model chemistry: B3LYP/CEP-121G

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	-0.189
2	O	-0.189
3	C	-0.288
4	C	-0.288
5	H	0.167
6	H	0.155
7	H	0.155
8	H	0.167
9	H	0.155
10	H	0.155

	x	y	z
x	4.599	0.121	0.000
y	0.121	7.327	0.000
z	0.000	0.000	4.125

<r²>	81.454
(<r²>)^1/2	9.025

All results from a given calculation for CH3OOCH3 (dimethylperoxide)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)