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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	-229.510217
Energy at 298.15K
Nuclear repulsion energy	133.591716

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3203	3051	0.00
2	A_g	3069	2923	0.00
3	A_g	1524	1452	0.00
4	A_g	1453	1384	0.00
5	A_g	1267	1206	0.00
6	A_g	1095	1043	0.00
7	A_g	823	784	0.00
8	A_g	488	464	0.00
9	A_u	3160	3010	85.91
10	A_u	1462	1393	10.14
11	A_u	1177	1122	2.98
12	A_u	221	211	2.85
13	A_u	29i	28i	10.04
14	B_g	3160	3009	0.00
15	B_g	1462	1392	0.00
16	B_g	1185	1129	0.00
17	B_g	278	265	0.00
18	B_u	3203	3051	28.65
19	B_u	3066	2921	85.23
20	B_u	1518	1446	24.36
21	B_u	1444	1375	9.95
22	B_u	1173	1118	13.62
23	B_u	1088	1036	95.63
24	B_u	308	293	11.59

Atom	x (Å)	y (Å)	z (Å)
O1	-0.446	0.584	0.000
O2	0.446	-0.584	0.000
C3	0.446	1.679	0.000
C4	-0.446	-1.679	0.000
H5	-0.203	2.568	0.000
H6	1.083	1.680	0.902
H7	1.083	1.680	-0.902
H8	0.203	-2.568	0.000
H9	-1.083	-1.680	0.902
H10	-1.083	-1.680	-0.902

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.4693	1.4132	2.2629	1.9996	2.0864	2.0864	3.2181	2.5181	2.5181
O2	1.4693		2.2629	1.4132	3.2181	2.5181	2.5181	1.9996	2.0864	2.0864
C3	1.4132	2.2629		3.4752	1.1007	1.1040	1.1040	4.2547	3.7993	3.7993
C4	2.2629	1.4132	3.4752		4.2547	3.7993	3.7993	1.1007	1.1040	1.1040
H5	1.9996	3.2181	1.1007	4.2547		1.8046	1.8046	5.1527	4.4310	4.4310
H6	2.0864	2.5181	1.1040	3.7993	1.8046		1.8034	4.4310	3.9971	4.3851
H7	2.0864	2.5181	1.1040	3.7993	1.8046	1.8034		4.4310	4.3851	3.9971
H8	3.2181	1.9996	4.2547	1.1007	5.1527	4.4310	4.4310		1.8046	1.8046
H9	2.5181	2.0864	3.7993	1.1040	4.4310	3.9971	4.3851	1.8046		1.8034
H10	2.5181	2.0864	3.7993	1.1040	4.4310	4.3851	3.9971	1.8046	1.8034

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)

using model chemistry: MP2/cc-pVDZ

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	103.439	O1	C3	H5	104.710
O1	C3	H6	111.379	O1	C3	H7	111.379
O2	O1	C3	103.439	O2	C4	H8	104.710
O2	C4	H9	111.379	O2	C4	H10	111.379
H5	C3	H6	109.874	H5	C3	H7	109.874
H6	C3	H7	109.529	H8	C4	H9	109.874
H8	C4	H10	109.874	H9	C4	H10	109.529

	hartrees
Energy at 0K	-229.510668
Energy at 298.15K	-229.517881
Nuclear repulsion energy	134.463707

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3195	3044	0.43
2	A	3158	3008	58.77
3	A	3065	2919	22.98
4	A	1519	1447	0.04
5	A	1468	1398	6.77
6	A	1458	1389	0.11
7	A	1238	1179	1.16
8	A	1182	1126	1.99
9	A	1077	1026	10.08
10	A	816	778	1.79
11	A	456	434	3.78
12	A	248	237	1.04
13	A	70	67	6.89
14	B	3196	3044	31.39
15	B	3157	3007	26.76
16	B	3062	2916	51.64
17	B	1512	1440	20.03
18	B	1467	1397	3.05
19	B	1446	1377	10.18
20	B	1200	1143	3.93
21	B	1176	1120	6.67
22	B	1066	1015	60.46
23	B	441	420	8.79
24	B	251	239	3.36

Atom	x (Å)	y (Å)	z (Å)
O1	0.394	0.616	-0.413
O2	-0.394	-0.616	-0.413
C3	-0.394	1.547	0.307
C4	0.394	-1.547	0.307
H5	0.190	2.480	0.289
H6	-1.371	1.709	-0.180
H7	-0.552	1.228	1.353
H8	-0.190	-2.480	0.289
H9	1.371	-1.709	-0.180
H10	0.552	-1.228	1.353

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.4616	1.4162	2.2786	2.0029	2.0890	2.0947	3.2277	2.5321	2.5573
O2	1.4616		2.2786	1.4162	3.2277	2.5321	2.5573	2.0029	2.0890	2.0947
C3	1.4162	2.2786		3.1919	1.1016	1.1033	1.1051	4.0321	3.7350	3.1122
C4	2.2786	1.4162	3.1919		4.0321	3.7350	3.1122	1.1016	1.1033	1.1051
H5	2.0029	3.2277	1.1016	4.0321		1.8030	1.8035	4.9752	4.3777	3.8746
H6	2.0890	2.5321	1.1033	3.7350	1.8030		1.8034	4.3777	4.3815	3.8303
H7	2.0947	2.5573	1.1051	3.1122	1.8035	1.8034		3.8746	3.8303	2.6921
H8	3.2277	2.0029	4.0321	1.1016	4.9752	4.3777	3.8746		1.8030	1.8035
H9	2.5321	2.0890	3.7350	1.1033	4.3777	4.3815	3.8303	1.8030		1.8034
H10	2.5573	2.0947	3.1122	1.1051	3.8746	3.8303	2.6921	1.8035	1.8034

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	104.697	O1	C3	H5	104.713
O1	C3	H6	111.418	O1	C3	H7	111.768
O2	O1	C3	104.697	O2	C4	H8	104.713
O2	C4	H9	111.418	O2	C4	H10	111.768
H5	C3	H6	109.718	H5	C3	H7	109.622
H6	C3	H7	109.494	H8	C4	H9	109.718
H8	C4	H10	109.622	H9	C4	H10	109.494

All results from a given calculation for CH3OOCH3 (dimethylperoxide)

using model chemistry: MP2/cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)