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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	-229.514543
Energy at 298.15K
Nuclear repulsion energy	133.191437

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3242	3049	0.00
2	A_g	3114	2929	0.00
3	A_g	1566	1473	0.00
4	A_g	1488	1399	0.00
5	A_g	1268	1192	0.00
6	A_g	1080	1015	0.00
7	A_g	814	766	0.00
8	A_g	482	453	0.00
9	A_u	3212	3021	63.94
10	A_u	1510	1421	10.86
11	A_u	1190	1120	3.44
12	A_u	215	202	3.64
13	A_u	24i	23i	14.01
14	B_g	3212	3021	0.00
15	B_g	1511	1421	0.00
16	B_g	1196	1125	0.00
17	B_g	268	252	0.00
18	B_u	3241	3049	25.47
19	B_u	3113	2928	79.87
20	B_u	1561	1468	20.84
21	B_u	1483	1395	4.55
22	B_u	1186	1115	7.97
23	B_u	1067	1004	97.41
24	B_u	305	287	14.75

Atom	x (Å)	y (Å)	z (Å)
O1	-0.451	0.589	0.000
O2	0.451	-0.589	0.000
C3	0.451	1.690	0.000
C4	-0.451	-1.690	0.000
H5	-0.197	2.564	0.000
H6	1.073	1.678	0.895
H7	1.073	1.678	-0.895
H8	0.197	-2.564	0.000
H9	-1.073	-1.678	0.895
H10	-1.073	-1.678	-0.895

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.4842	1.4233	2.2796	1.9914	2.0758	2.0758	3.2196	2.5158	2.5158
O2	1.4842		2.2796	1.4233	3.2196	2.5158	2.5158	1.9914	2.0758	2.0758
C3	1.4233	2.2796		3.4988	1.0882	1.0900	1.0900	4.2623	3.8039	3.8039
C4	2.2796	1.4233	3.4988		4.2623	3.8039	3.8039	1.0882	1.0900	1.0900
H5	1.9914	3.2196	1.0882	4.2623		1.7887	1.7887	5.1440	4.4235	4.4235
H6	2.0758	2.5158	1.0900	3.8039	1.7887		1.7904	4.4235	3.9834	4.3673
H7	2.0758	2.5158	1.0900	3.8039	1.7887	1.7904		4.4235	4.3673	3.9834
H8	3.2196	1.9914	4.2623	1.0882	5.1440	4.4235	4.4235		1.7887	1.7887
H9	2.5158	2.0758	3.8039	1.0900	4.4235	3.9834	4.3673	1.7887		1.7904
H10	2.5158	2.0758	3.8039	1.0900	4.4235	4.3673	3.9834	1.7887	1.7904

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)

using model chemistry: MP2/6-31+G**

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	103.244	O1	C3	H5	104.122
O1	C3	H6	110.664	O1	C3	H7	110.664
O2	O1	C3	103.244	O2	C4	H8	104.122
O2	C4	H9	110.664	O2	C4	H10	110.664
H5	C3	H6	110.405	H5	C3	H7	110.405
H6	C3	H7	110.427	H8	C4	H9	110.405
H8	C4	H10	110.405	H9	C4	H10	110.427

	hartrees
Energy at 0K	-229.514557
Energy at 298.15K	-229.521567
Nuclear repulsion energy	133.238327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3240	3048	0.54
2	A	3212	3021	63.10
3	A	3113	2928	1.54
4	A	1565	1472	0.01
5	A	1512	1422	10.45
6	A	1489	1400	0.05
7	A	1266	1191	0.07
8	A	1192	1121	3.41
9	A	1078	1014	1.01
10	A	813	765	0.21
11	A	479	451	0.41
12	A	220	207	3.17
13	A	30	28	13.73
14	B	3240	3048	25.41
15	B	3212	3021	1.26
16	B	3112	2927	78.29
17	B	1560	1468	20.35
18	B	1512	1422	0.47
19	B	1483	1395	4.60
20	B	1197	1126	0.24
21	B	1186	1115	7.90
22	B	1066	1002	94.48
23	B	326	307	10.64
24	B	259	244	3.87

Atom	x (Å)	y (Å)	z (Å)
O1	0.447	0.592	-0.116
O2	-0.447	-0.592	-0.116
C3	-0.447	1.681	0.088
C4	0.447	-1.681	0.088
H5	0.193	2.560	0.057
H6	-1.186	1.724	-0.713
H7	-0.940	1.600	1.056
H8	-0.193	-2.560	0.057
H9	1.186	-1.724	-0.713
H10	0.940	-1.600	1.056

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.4835	1.4235	2.2814	1.9920	2.0753	2.0771	3.2208	2.5034	2.5336
O2	1.4835		2.2814	1.4235	3.2208	2.5034	2.5336	1.9920	2.0753	2.0771
C3	1.4235	2.2814		3.4780	1.0883	1.0901	1.0900	4.2482	3.8602	3.6910
C4	2.2814	1.4235	3.4780		4.2482	3.8602	3.6910	1.0883	1.0901	1.0900
H5	1.9920	3.2208	1.0883	4.2482		1.7870	1.7902	5.1345	4.4648	4.3427
H6	2.0753	2.5034	1.0901	3.8602	1.7870		1.7902	4.4648	4.1860	4.3244
H7	2.0771	2.5336	1.0900	3.6910	1.7902	1.7902		4.3427	4.3244	3.7111
H8	3.2208	1.9920	4.2482	1.0883	5.1345	4.4648	4.3427		1.7870	1.7902
H9	2.5034	2.0753	3.8602	1.0901	4.4648	4.1860	4.3244	1.7870		1.7902
H10	2.5336	2.0771	3.6910	1.0900	4.3427	4.3244	3.7111	1.7902	1.7902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	103.382	O1	C3	H5	104.146
O1	C3	H6	110.605	O1	C3	H7	110.756
O2	O1	C3	103.382	O2	C4	H8	104.146
O2	C4	H9	110.605	O2	C4	H10	110.756
H5	C3	H6	110.237	H5	C3	H7	110.543
H6	C3	H7	110.401	H8	C4	H9	110.237
H8	C4	H10	110.543	H9	C4	H10	110.401

All results from a given calculation for CH3OOCH3 (dimethylperoxide)

using model chemistry: MP2/6-31+G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)