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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	-229.572585
Energy at 298.15K
Nuclear repulsion energy	133.042746

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3150	3083
2	A_g	3030	2966
3	A_g	1513	1481
4	A_g	1445	1414
5	A_g	1261	1234
6	A_g	1079	1056
7	A_g	789	773
8	A_g	481	470
9	A_u	3107	3042
10	A_u	1452	1421
11	A_u	1168	1143
12	A_u	213	209
13	A_u	42i	42i
14	B_g	3107	3041
15	B_g	1451	1421
16	B_g	1176	1151
17	B_g	269	263
18	B_u	3150	3083
19	B_u	3027	2963
20	B_u	1506	1474
21	B_u	1434	1403
22	B_u	1165	1140
23	B_u	1076	1053
24	B_u	304	297

Atom	x (Å)	y (Å)	z (Å)
O1	-0.448	0.588	0.000
O2	0.448	-0.588	0.000
C3	0.448	1.686	0.000
C4	-0.448	-1.686	0.000
H5	-0.201	2.581	0.000
H6	1.087	1.686	0.905
H7	1.087	1.686	-0.905
H8	0.201	-2.581	0.000
H9	-1.087	-1.686	0.905
H10	-1.087	-1.686	-0.905

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.4789	1.4167	2.2748	2.0073	2.0921	2.0921	3.2347	2.5295	2.5295
O2	1.4789		2.2748	1.4167	3.2347	2.5295	2.5295	2.0073	2.0921	2.0921
C3	1.4167	2.2748		3.4894	1.1045	1.1077	1.1077	4.2740	3.8135	3.8135
C4	2.2748	1.4167	3.4894		4.2740	3.8135	3.8135	1.1045	1.1077	1.1077
H5	2.0073	3.2347	1.1045	4.2740		1.8101	1.8101	5.1766	4.4501	4.4501
H6	2.0921	2.5295	1.1077	3.8135	1.8101		1.8096	4.4501	4.0110	4.4003
H7	2.0921	2.5295	1.1077	3.8135	1.8101	1.8096		4.4501	4.4003	4.0110
H8	3.2347	2.0073	4.2740	1.1045	5.1766	4.4501	4.4501		1.8101	1.8101
H9	2.5295	2.0921	3.8135	1.1077	4.4501	4.0110	4.4003	1.8101		1.8096
H10	2.5295	2.0921	3.8135	1.1077	4.4501	4.4003	4.0110	1.8101	1.8096

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)

using model chemistry: CCSD(T)/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	103.530	O1	C3	H5	104.854
O1	C3	H6	111.354	O1	C3	H7	111.354
O2	O1	C3	103.530	O2	C4	H8	104.854
O2	C4	H9	111.354	O2	C4	H10	111.354
H5	C3	H6	109.822	H5	C3	H7	109.822
H6	C3	H7	109.541	H8	C4	H9	109.822
H8	C4	H10	109.822	H9	C4	H10	109.541

	hartrees
Energy at 0K	-229.573171
Energy at 298.15K	-229.580354
Nuclear repulsion energy	133.971844

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3143	3076
2	A	3106	3041
3	A	3026	2961
4	A	1508	1476
5	A	1458	1427
6	A	1450	1419
7	A	1229	1203
8	A	1173	1148
9	A	1059	1037
10	A	784	767
11	A	450	440
12	A	243	238
13	A	77	76
14	B	3144	3077
15	B	3105	3039
16	B	3022	2958
17	B	1501	1469
18	B	1456	1426
19	B	1435	1405
20	B	1191	1165
21	B	1167	1142
22	B	1050	1028
23	B	438	429
24	B	246	241

Atom	x (Å)	y (Å)	z (Å)
O1	-0.393	0.621	-0.421
O2	0.393	-0.621	-0.421
C3	0.393	1.548	0.313
C4	-0.393	-1.548	0.313
H5	-0.189	2.487	0.299
H6	0.542	1.219	1.362
H7	1.377	1.712	-0.167
H8	0.189	-2.487	0.299
H9	-0.542	-1.219	1.362
H10	-1.377	-1.712	-0.167

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.4699	1.4203	2.2899	2.0108	2.1006	2.0949	3.2432	2.5667	2.5445
O2	1.4699		2.2899	1.4203	3.2432	2.5667	2.5445	2.0108	2.1006	2.0949
C3	1.4203	2.2899		3.1943	1.1053	1.1089	1.1069	4.0404	3.1037	3.7404
C4	2.2899	1.4203	3.1943		4.0404	3.1037	3.7404	1.1053	1.1089	1.1069
H5	2.0108	3.2432	1.1053	4.0404		1.8090	1.8087	4.9889	3.8721	4.3886
H6	2.1006	2.5667	1.1089	3.1037	1.8090		1.8099	3.8721	2.6690	3.8226
H7	2.0949	2.5445	1.1069	3.7404	1.8087	1.8099		4.3886	3.8226	4.3939
H8	3.2432	2.0108	4.0404	1.1053	4.9889	3.8721	4.3886		1.8090	1.8087
H9	2.5667	2.1006	3.1037	1.1089	3.8721	2.6690	3.8226	1.8090		1.8099
H10	2.5445	2.0949	3.7404	1.1069	4.3886	3.8226	4.3939	1.8087	1.8099

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	104.788	O1	C3	H5	104.845
O1	C3	H6	111.713	O1	C3	H7	111.380
O2	O1	C3	104.788	O2	C4	H8	104.845
O2	C4	H9	111.713	O2	C4	H10	111.380
H5	C3	H6	109.566	H5	C3	H7	109.693
H6	C3	H7	109.537	H8	C4	H9	109.566
H8	C4	H10	109.693	H9	C4	H10	109.537

All results from a given calculation for CH3OOCH3 (dimethylperoxide)

using model chemistry: CCSD(T)/cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)