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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2H	¹A_g
1	2	yes	C2	¹A

	hartrees
Energy at 0K	-229.488479
Energy at 298.15K
Nuclear repulsion energy	132.895570

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3151	3032
2	A_g	3044	2929
3	A_g	1557	1498
4	A_g	1486	1429
5	A_g	1272	1224
6	A_g	1084	1043
7	A_g	803	773
8	A_g	482	464
9	A_u	3119	3001
10	A_u	1506	1449
11	A_u	1188	1143
12	A_u	211	203
13	A_u	18i	18i
14	B_g	3120	3002
15	B_g	1506	1449
16	B_g	1193	1148
17	B_g	265	255
18	B_u	3151	3032
19	B_u	3043	2927
20	B_u	1553	1494
21	B_u	1475	1420
22	B_u	1185	1140
23	B_u	1074	1033
24	B_u	304	293

Atom	x (Å)	y (Å)	z (Å)
O1	-0.451	0.591	0.000
O2	0.451	-0.591	0.000
C3	0.451	1.691	0.000
C4	-0.451	-1.691	0.000
H5	-0.196	2.576	0.000
H6	1.081	1.682	0.900
H7	1.081	1.682	-0.900
H8	0.196	-2.576	0.000
H9	-1.081	-1.682	0.900
H10	-1.081	-1.682	-0.900

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.4863	1.4227	2.2818	2.0021	2.0852	2.0852	3.2325	2.5246	2.5246
O2	1.4863		2.2818	1.4227	3.2325	2.5246	2.5246	2.0021	2.0852	2.0852
C3	1.4227	2.2818		3.5003	1.0964	1.0984	1.0984	4.2752	3.8127	3.8127
C4	2.2818	1.4227	3.5003		4.2752	3.8127	3.8127	1.0964	1.0984	1.0984
H5	2.0021	3.2325	1.0964	4.2752		1.7997	1.7997	5.1678	4.4420	4.4420
H6	2.0852	2.5246	1.0984	3.8127	1.7997		1.7996	4.4420	3.9994	4.3856
H7	2.0852	2.5246	1.0984	3.8127	1.7997	1.7996		4.4420	4.3856	3.9994
H8	3.2325	2.0021	4.2752	1.0964	5.1678	4.4420	4.4420		1.7997	1.7997
H9	2.5246	2.0852	3.8127	1.0984	4.4420	3.9994	4.3856	1.7997		1.7996
H10	2.5246	2.0852	3.8127	1.0984	4.4420	4.3856	3.9994	1.7997	1.7996

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)

using model chemistry: CCSD(T)/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	103.304	O1	C3	H5	104.519
O1	C3	H6	110.942	O1	C3	H7	110.942
O2	O1	C3	103.304	O2	C4	H8	104.519
O2	C4	H9	110.942	O2	C4	H10	110.942
H5	C3	H6	110.159	H5	C3	H7	110.159
H6	C3	H7	110.004	H8	C4	H9	110.159
H8	C4	H10	110.159	H9	C4	H10	110.004

	hartrees
Energy at 0K	-229.488566
Energy at 298.15K	-229.495693
Nuclear repulsion energy	133.725894

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3146	3026
2	A	3119	3001
3	A	3040	2925
4	A	1555	1496
5	A	1511	1454
6	A	1489	1433
7	A	1243	1195
8	A	1192	1147
9	A	1065	1025
10	A	795	765
11	A	450	433
12	A	241	232
13	A	58	56
14	B	3146	3027
15	B	3118	3000
16	B	3038	2923
17	B	1548	1490
18	B	1510	1452
19	B	1476	1420
20	B	1206	1160
21	B	1187	1142
22	B	1050	1010
23	B	429	413
24	B	246	237

Atom	x (Å)	y (Å)	z (Å)
O1	-0.400	0.622	-0.407
O2	0.400	-0.622	-0.407
C3	0.400	1.563	0.304
C4	-0.400	-1.563	0.304
H5	-0.183	2.491	0.285
H6	0.563	1.243	1.344
H7	1.365	1.714	-0.196
H8	0.183	-2.491	0.285
H9	-0.563	-1.243	1.344
H10	-1.365	-1.714	-0.196

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.4786	1.4259	2.2972	2.0054	2.0930	2.0873	3.2418	2.5630	2.5364
O2	1.4786		2.2972	1.4259	3.2418	2.5630	2.5364	2.0054	2.0930	2.0873
C3	1.4259	2.2972		3.2260	1.0971	1.0994	1.0977	4.0596	3.1430	3.7559
C4	2.2972	1.4259	3.2260		4.0596	3.1430	3.7559	1.0971	1.0994	1.0977
H5	2.0054	3.2418	1.0971	4.0596		1.7993	1.7981	4.9959	3.8998	4.3950
H6	2.0930	2.5630	1.0994	3.1430	1.7993		1.7990	3.8998	2.7289	3.8517
H7	2.0873	2.5364	1.0977	3.7559	1.7981	1.7990		4.3950	3.8517	4.3835
H8	3.2418	2.0054	4.0596	1.0971	4.9959	3.8998	4.3950		1.7993	1.7981
H9	2.5630	2.0930	3.1430	1.0994	3.8998	2.7289	3.8517	1.7993		1.7990
H10	2.5364	2.0873	3.7559	1.0977	4.3950	3.8517	4.3835	1.7981	1.7990

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	104.526	O1	C3	H5	104.531
O1	C3	H6	111.297	O1	C3	H7	110.938
O2	O1	C3	104.526	O2	C4	H8	104.531
O2	C4	H9	111.297	O2	C4	H10	110.938
H5	C3	H6	110.001	H5	C3	H7	110.027
H6	C3	H7	109.931	H8	C4	H9	110.001
H8	C4	H10	110.027	H9	C4	H10	109.931

All results from a given calculation for CH3OOCH3 (dimethylperoxide)

using model chemistry: CCSD(T)/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)