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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	-229.596844
Energy at 298.15K
Nuclear repulsion energy	134.131380

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3191	3033	0.00
2	A_g	3067	2914	0.00
3	A_g	1548	1471	0.00
4	A_g	1480	1406	0.00
5	A_g	1280	1216	0.00
6	A_g	1109	1053	0.00
7	A_g	836	794	0.00
8	A_g	493	468	0.00
9	A_u	3150	2993	82.99
10	A_u	1481	1407	11.16
11	A_u	1195	1136	3.46
12	A_u	212	202	3.39
13	A_u	38i	36i	10.76
14	B_g	3150	2993	0.00
15	B_g	1481	1407	0.00
16	B_g	1203	1143	0.00
17	B_g	268	255	0.00
18	B_u	3191	3032	31.21
19	B_u	3065	2912	81.68
20	B_u	1543	1466	22.11
21	B_u	1472	1399	5.37
22	B_u	1191	1131	9.16
23	B_u	1091	1037	100.90
24	B_u	310	294	11.80

Atom	x (Å)	y (Å)	z (Å)
O1	-0.442	0.580	0.000
O2	0.442	-0.580	0.000
C3	0.442	1.680	0.000
C4	-0.442	-1.680	0.000
H5	-0.209	2.556	0.000
H6	1.070	1.679	0.896
H7	1.070	1.679	-0.896
H8	0.209	-2.556	0.000
H9	-1.070	-1.679	0.896
H10	-1.070	-1.679	-0.896

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.4585	1.4111	2.2596	1.9894	2.0733	2.0733	3.2026	2.5102	2.5102
O2	1.4585		2.2596	1.4111	3.2026	2.5102	2.5102	1.9894	2.0733	2.0733
C3	1.4111	2.2596		3.4738	1.0917	1.0945	1.0945	4.2417	3.7910	3.7910
C4	2.2596	1.4111	3.4738		4.2417	3.7910	3.7910	1.0917	1.0945	1.0945
H5	1.9894	3.2026	1.0917	4.2417		1.7914	1.7914	5.1285	4.4133	4.4133
H6	2.0733	2.5102	1.0945	3.7910	1.7914		1.7925	4.4133	3.9823	4.3671
H7	2.0733	2.5102	1.0945	3.7910	1.7914	1.7925		4.4133	4.3671	3.9823
H8	3.2026	1.9894	4.2417	1.0917	5.1285	4.4133	4.4133		1.7914	1.7914
H9	2.5102	2.0733	3.7910	1.0945	4.4133	3.9823	4.3671	1.7914		1.7925
H10	2.5102	2.0733	3.7910	1.0945	4.4133	4.3671	3.9823	1.7914	1.7925

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)

using model chemistry: MP2/6-311G**

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	103.878	O1	C3	H5	104.564
O1	C3	H6	111.051	O1	C3	H7	111.051
O2	O1	C3	103.878	O2	C4	H8	104.564
O2	C4	H9	111.051	O2	C4	H10	111.051
H5	C3	H6	110.056	H5	C3	H7	110.056
H6	C3	H7	109.949	H8	C4	H9	110.056
H8	C4	H10	110.056	H9	C4	H10	109.949

	hartrees
Energy at 0K	-229.597306
Energy at 298.15K	-229.604528
Nuclear repulsion energy	135.002466

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3185	3026	0.60
2	A	3149	2992	57.89
3	A	3063	2911	24.45
4	A	1542	1465	0.16
5	A	1489	1415	5.49
6	A	1483	1409	1.88
7	A	1251	1189	0.85
8	A	1202	1142	2.03
9	A	1088	1034	10.10
10	A	831	789	2.23
11	A	459	436	4.18
12	A	247	234	1.00
13	A	64	61	7.64
14	B	3185	3027	33.44
15	B	3148	2991	26.37
16	B	3061	2908	47.30
17	B	1536	1459	19.04
18	B	1485	1411	4.62
19	B	1475	1401	4.26
20	B	1217	1157	2.01
21	B	1194	1135	6.10
22	B	1068	1015	62.21
23	B	445	423	8.59
24	B	249	237	3.37

Atom	x (Å)	y (Å)	z (Å)
O1	0.390	0.612	-0.413
O2	-0.390	-0.612	-0.413
C3	-0.390	1.546	0.308
C4	0.390	-1.546	0.308
H5	0.192	2.471	0.280
H6	-1.360	1.701	-0.171
H7	-0.535	1.230	1.347
H8	-0.192	-2.471	0.280
H9	1.360	-1.701	-0.171
H10	0.535	-1.230	1.347

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.4506	1.4146	2.2755	1.9938	2.0756	2.0820	3.2125	2.5203	2.5517
O2	1.4506		2.2755	1.4146	3.2125	2.5203	2.5517	1.9938	2.0756	2.0820
C3	1.4146	2.2755		3.1896	1.0924	1.0937	1.0955	4.0222	3.7204	3.1054
C4	2.2755	1.4146	3.1896		4.0222	3.7204	3.1054	1.0924	1.0937	1.0955
H5	1.9938	3.2125	1.0924	4.0222		1.7903	1.7905	4.9563	4.3562	3.8669
H6	2.0756	2.5203	1.0937	3.7204	1.7903		1.7911	4.3562	4.3569	3.8068
H7	2.0820	2.5517	1.0955	3.1054	1.7905	1.7911		3.8669	3.8068	2.6830
H8	3.2125	1.9938	4.0222	1.0924	4.9563	4.3562	3.8669		1.7903	1.7905
H9	2.5203	2.0756	3.7204	1.0937	4.3562	4.3569	3.8068	1.7903		1.7911
H10	2.5517	2.0820	3.1054	1.0955	3.8669	3.8068	2.6830	1.7905	1.7911

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	105.156	O1	C3	H5	104.635
O1	C3	H6	111.041	O1	C3	H7	111.455
O2	O1	C3	105.156	O2	C4	H8	104.635
O2	C4	H9	111.041	O2	C4	H10	111.455
H5	C3	H6	109.955	H5	C3	H7	109.843
H6	C3	H7	109.800	H8	C4	H9	109.955
H8	C4	H10	109.843	H9	C4	H10	109.800

All results from a given calculation for CH3OOCH3 (dimethylperoxide)

using model chemistry: MP2/6-311G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)