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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	-229.484262
Energy at 298.15K
Nuclear repulsion energy	135.756440

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3252	3021	0.00
2	A_g	3139	2917	0.00
3	A_g	1601	1487	0.00
4	A_g	1545	1435	0.00
5	A_g	1352	1256	0.00
6	A_g	1221	1134	0.00
7	A_g	949	882	0.00
8	A_g	526	489	0.00
9	A_u	3213	2986	95.56
10	A_u	1547	1438	13.20
11	A_u	1244	1156	3.57
12	A_u	223	207	3.49
13	A_u	20i	19i	12.88
14	B_g	3213	2985	0.00
15	B_g	1547	1437	0.00
16	B_g	1249	1161	0.00
17	B_g	282	262	0.00
18	B_u	3252	3021	42.39
19	B_u	3136	2913	87.34
20	B_u	1594	1481	22.50
21	B_u	1536	1427	6.34
22	B_u	1251	1162	9.02
23	B_u	1153	1071	145.08
24	B_u	327	304	11.72

Atom	x (Å)	y (Å)	z (Å)
O1	-0.427	0.563	0.000
O2	0.427	-0.563	0.000
C3	0.427	1.673	0.000
C4	-0.427	-1.673	0.000
H5	-0.230	2.537	0.000
H6	1.052	1.679	0.891
H7	1.052	1.679	-0.891
H8	0.230	-2.537	0.000
H9	-1.052	-1.679	0.891
H10	-1.052	-1.679	-0.891

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.4122	1.4000	2.2356	1.9842	2.0555	2.0555	3.1686	2.4922	2.4922
O2	1.4122		2.2356	1.4000	3.1686	2.4922	2.4922	1.9842	2.0555	2.0555
C3	1.4000	2.2356		3.4528	1.0853	1.0882	1.0882	4.2146	3.7704	3.7704
C4	2.2356	1.4000	3.4528		4.2146	3.7704	3.7704	1.0853	1.0882	1.0882
H5	1.9842	3.1686	1.0853	4.2146		1.7809	1.7809	5.0951	4.3872	4.3872
H6	2.0555	2.4922	1.0882	3.7704	1.7809		1.7813	4.3872	3.9630	4.3449
H7	2.0555	2.4922	1.0882	3.7704	1.7809	1.7813		4.3872	4.3449	3.9630
H8	3.1686	1.9842	4.2146	1.0853	5.0951	4.3872	4.3872		1.7809	1.7809
H9	2.4922	2.0555	3.7704	1.0882	4.3872	3.9630	4.3449	1.7809		1.7813
H10	2.4922	2.0555	3.7704	1.0882	4.3872	4.3449	3.9630	1.7809	1.7813

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)

using model chemistry: CID/6-311G*

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	105.303	O1	C3	H5	105.243
O1	C3	H6	110.779	O1	C3	H7	110.779
O2	O1	C3	105.303	O2	C4	H8	105.243
O2	C4	H9	110.779	O2	C4	H10	110.779
H5	C3	H6	110.047	H5	C3	H7	110.047
H6	C3	H7	109.861	H8	C4	H9	110.047
H8	C4	H10	110.047	H9	C4	H10	109.861

	hartrees
Energy at 0K	-229.484399
Energy at 298.15K	-229.491690
Nuclear repulsion energy	136.373690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3247	3017	0.58
2	A	3213	2985	71.44
3	A	3137	2914	21.43
4	A	1597	1484	0.33
5	A	1552	1442	8.58
6	A	1546	1437	0.91
7	A	1324	1230	1.15
8	A	1248	1160	1.36
9	A	1205	1119	9.43
10	A	945	878	5.10
11	A	497	462	4.17
12	A	243	226	1.59
13	A	48	45	9.78
14	B	3247	3017	44.40
15	B	3211	2984	25.00
16	B	3132	2910	57.49
17	B	1591	1478	20.35
18	B	1551	1441	4.17
19	B	1536	1427	5.72
20	B	1270	1180	4.25
21	B	1243	1155	5.38
22	B	1132	1052	100.98
23	B	449	417	7.20
24	B	251	233	3.88

Atom	x (Å)	y (Å)	z (Å)
O1	0.387	0.587	-0.363
O2	-0.387	-0.587	-0.363
C3	-0.387	1.571	0.271
C4	0.387	-1.571	0.271
H5	0.214	2.475	0.234
H6	-1.323	1.727	-0.260
H7	-0.591	1.303	1.306
H8	-0.214	-2.475	0.234
H9	1.323	-1.727	-0.260
H10	0.591	-1.303	1.306

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.4062	1.4031	2.2496	1.9874	2.0573	2.0630	3.1770	2.4983	2.5302
O2	1.4062		2.2496	1.4031	3.1770	2.4983	2.5302	1.9874	2.0573	2.0630
C3	1.4031	2.2496		3.2363	1.0858	1.0876	1.0890	4.0500	3.7527	3.2078
C4	2.2496	1.4031	3.2363		4.0500	3.7527	3.2078	1.0858	1.0876	1.0890
H5	1.9874	3.1770	1.0858	4.0500		1.7794	1.7809	4.9683	4.3736	3.9454
H6	2.0573	2.4983	1.0876	3.7527	1.7794		1.7805	4.3736	4.3506	3.9113
H7	2.0630	2.5302	1.0890	3.2078	1.7809	1.7805		3.9454	3.9113	2.8617
H8	3.1770	1.9874	4.0500	1.0858	4.9683	4.3736	3.9454		1.7794	1.7809
H9	2.4983	2.0573	3.7527	1.0876	4.3736	4.3506	3.9113	1.7794		1.7805
H10	2.5302	2.0630	3.2078	1.0890	3.9454	3.9113	2.8617	1.7809	1.7805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	106.405	O1	C3	H5	105.263
O1	C3	H6	110.738	O1	C3	H7	111.122
O2	O1	C3	106.405	O2	C4	H8	105.263
O2	C4	H9	110.738	O2	C4	H10	111.122
H5	C3	H6	109.911	H5	C3	H7	109.948
H6	C3	H7	109.775	H8	C4	H9	109.911
H8	C4	H10	109.948	H9	C4	H10	109.775

All results from a given calculation for CH3OOCH3 (dimethylperoxide)

using model chemistry: CID/6-311G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)