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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	-229.589000
Energy at 298.15K
Nuclear repulsion energy	134.208262

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3147	3013	0.00
2	A_g	3035	2906	0.00
3	A_g	1552	1486	0.00
4	A_g	1490	1427	0.00
5	A_g	1295	1239	0.00
6	A_g	1127	1079	0.00
7	A_g	859	822	0.00
8	A_g	501	480	0.00
9	A_u	3106	2974	96.21
10	A_u	1494	1431	12.29
11	A_u	1200	1149	2.60
12	A_u	216	207	3.48
13	A_u	31i	30i	11.72
14	B_g	3106	2974	0.00
15	B_g	1494	1430	0.00
16	B_g	1205	1154	0.00
17	B_g	272	260	0.00
18	B_u	3147	3013	40.05
19	B_u	3032	2903	87.67
20	B_u	1547	1481	22.67
21	B_u	1482	1419	3.93
22	B_u	1202	1151	7.10
23	B_u	1096	1050	118.92
24	B_u	315	301	11.48

Atom	x (Å)	y (Å)	z (Å)
O1	-0.438	0.576	0.000
O2	0.438	-0.576	0.000
C3	0.438	1.683	0.000
C4	-0.438	-1.683	0.000
H5	-0.217	2.559	0.000
H6	1.067	1.683	0.898
H7	1.067	1.683	-0.898
H8	0.217	-2.559	0.000
H9	-1.067	-1.683	0.898
H10	-1.067	-1.683	-0.898

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.4478	1.4121	2.2597	1.9950	2.0734	2.0734	3.2029	2.5115	2.5115
O2	1.4478		2.2597	1.4121	3.2029	2.5115	2.5115	1.9950	2.0734	2.0734
C3	1.4121	2.2597		3.4792	1.0937	1.0966	1.0966	4.2482	3.7958	3.7958
C4	2.2597	1.4121	3.4792		4.2482	3.7958	3.7958	1.0937	1.0966	1.0966
H5	1.9950	3.2029	1.0937	4.2482		1.7955	1.7955	5.1363	4.4188	4.4188
H6	2.0734	2.5115	1.0966	3.7958	1.7955		1.7962	4.4188	3.9863	4.3723
H7	2.0734	2.5115	1.0966	3.7958	1.7955	1.7962		4.4188	4.3723	3.9863
H8	3.2029	1.9950	4.2482	1.0937	5.1363	4.4188	4.4188		1.7955	1.7955
H9	2.5115	2.0734	3.7958	1.0966	4.4188	3.9863	4.3723	1.7955		1.7962
H10	2.5115	2.0734	3.7958	1.0966	4.4188	4.3723	3.9863	1.7955	1.7962

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)

using model chemistry: QCISD/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	104.390	O1	C3	H5	104.814
O1	C3	H6	110.850	O1	C3	H7	110.850
O2	O1	C3	104.390	O2	C4	H8	104.814
O2	C4	H9	110.850	O2	C4	H10	110.850
H5	C3	H6	110.125	H5	C3	H7	110.125
H6	C3	H7	109.973	H8	C4	H9	110.125
H8	C4	H10	110.125	H9	C4	H10	109.973

	hartrees
Energy at 0K	-229.589384
Energy at 298.15K	-229.596605
Nuclear repulsion energy	134.991406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	3007	0.41
2	A	3107	2975	65.32
3	A	3032	2903	25.65
4	A	1548	1482	0.35
5	A	1501	1437	8.01
6	A	1493	1429	0.38
7	A	1264	1210	0.74
8	A	1204	1153	1.42
9	A	1105	1058	9.82
10	A	855	818	3.01
11	A	469	449	4.26
12	A	242	232	1.33
13	A	64	61	8.41
14	B	3141	3007	42.95
15	B	3106	2973	29.63
16	B	3029	2900	51.20
17	B	1541	1475	19.62
18	B	1498	1435	4.25
19	B	1483	1420	3.95
20	B	1224	1172	2.49
21	B	1198	1147	4.67
22	B	1071	1025	74.99
23	B	445	426	7.61
24	B	246	236	3.54

Atom	x (Å)	y (Å)	z (Å)
O1	0.389	0.606	-0.401
O2	-0.389	-0.606	-0.401
C3	-0.389	1.559	0.300
C4	0.389	-1.559	0.300
H5	0.202	2.480	0.270
H6	-1.353	1.716	-0.197
H7	-0.551	1.252	1.341
H8	-0.202	-2.480	0.270
H9	1.353	-1.716	-0.197
H10	0.551	-1.252	1.341

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.4397	1.4161	2.2755	1.9995	2.0756	2.0821	3.2126	2.5222	2.5515
O2	1.4397		2.2755	1.4161	3.2126	2.5222	2.5515	1.9995	2.0756	2.0821
C3	1.4161	2.2755		3.2139	1.0944	1.0957	1.0975	4.0435	3.7428	3.1415
C4	2.2755	1.4161	3.2139		4.0435	3.7428	3.1415	1.0944	1.0957	1.0975
H5	1.9995	3.2126	1.0944	4.0435		1.7940	1.7949	4.9762	4.3760	3.8979
H6	2.0756	2.5222	1.0957	3.7428	1.7940		1.7954	4.3760	4.3704	3.8469
H7	2.0821	2.5515	1.0975	3.1415	1.7949	1.7954		3.8979	3.8469	2.7355
H8	3.2126	1.9995	4.0435	1.0944	4.9762	4.3760	3.8979		1.7940	1.7949
H9	2.5222	2.0756	3.7428	1.0957	4.3760	4.3704	3.8469	1.7940		1.7954
H10	2.5515	2.0821	3.1415	1.0975	3.8979	3.8469	2.7355	1.7949	1.7954

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	105.648	O1	C3	H5	104.860
O1	C3	H6	110.804	O1	C3	H7	111.223
O2	O1	C3	105.648	O2	C4	H8	104.860
O2	C4	H9	110.804	O2	C4	H10	111.223
H5	C3	H6	110.003	H5	C3	H7	109.953
H6	C3	H7	109.895	H8	C4	H9	110.003
H8	C4	H10	109.953	H9	C4	H10	109.895

All results from a given calculation for CH3OOCH3 (dimethylperoxide)

using model chemistry: QCISD/6-311G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)