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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	-229.546765
Energy at 298.15K
Nuclear repulsion energy	133.960277

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3179	3041	0.00
2	A_g	3059	2926	0.00
3	A_g	1526	1460	0.00
4	A_g	1466	1403	0.00
5	A_g	1288	1233	0.00
6	A_g	1133	1084	0.00
7	A_g	865	828	0.00
8	A_g	500	478	0.00
9	A_u	3138	3002	90.88
10	A_u	1468	1404	8.52
11	A_u	1183	1132	4.15
12	A_u	217	208	2.76
13	A_u	30i	28i	10.42
14	B_g	3137	3002	0.00
15	B_g	1468	1404	0.00
16	B_g	1190	1139	0.00
17	B_g	273	262	0.00
18	B_u	3179	3041	35.92
19	B_u	3056	2924	84.07
20	B_u	1520	1454	23.09
21	B_u	1456	1393	13.29
22	B_u	1187	1135	14.60
23	B_u	1110	1062	107.43
24	B_u	314	301	10.70

Atom	x (Å)	y (Å)	z (Å)
O1	-0.440	0.576	0.000
O2	0.440	-0.576	0.000
C3	0.440	1.681	0.000
C4	-0.440	-1.681	0.000
H5	-0.214	2.569	0.000
H6	1.077	1.686	0.903
H7	1.077	1.686	-0.903
H8	0.214	-2.569	0.000
H9	-1.077	-1.686	0.903
H10	-1.077	-1.686	-0.903

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.4500	1.4116	2.2574	2.0050	2.0850	2.0850	3.2124	2.5178	2.5178
O2	1.4500		2.2574	1.4116	3.2124	2.5178	2.5178	2.0050	2.0850	2.0850
C3	1.4116	2.2574		3.4749	1.1024	1.1056	1.1056	4.2556	3.8014	3.8014
C4	2.2574	1.4116	3.4749		4.2556	3.8014	3.8014	1.1024	1.1056	1.1056
H5	2.0050	3.2124	1.1024	4.2556		1.8064	1.8064	5.1552	4.4340	4.4340
H6	2.0850	2.5178	1.1056	3.8014	1.8064		1.8061	4.4340	4.0011	4.3898
H7	2.0850	2.5178	1.1056	3.8014	1.8064	1.8061		4.4340	4.3898	4.0011
H8	3.2124	2.0050	4.2556	1.1024	5.1552	4.4340	4.4340		1.8064	1.8064
H9	2.5178	2.0850	3.8014	1.1056	4.4340	4.0011	4.3898	1.8064		1.8061
H10	2.5178	2.0850	3.8014	1.1056	4.4340	4.3898	4.0011	1.8064	1.8061

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)

using model chemistry: CCD/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	104.150	O1	C3	H5	105.118
O1	C3	H6	111.263	O1	C3	H7	111.263
O2	O1	C3	104.150	O2	C4	H8	105.118
O2	C4	H9	111.263	O2	C4	H10	111.263
H5	C3	H6	109.794	H5	C3	H7	109.794
H6	C3	H7	109.525	H8	C4	H9	109.794
H8	C4	H10	109.794	H9	C4	H10	109.525

	hartrees
Energy at 0K	-229.547218
Energy at 298.15K	-229.554458
Nuclear repulsion energy	134.787907

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3172	3035	0.40
2	A	3137	3001	62.49
3	A	3055	2923	22.65
4	A	1522	1456	0.02
5	A	1474	1410	5.56
6	A	1470	1406	0.51
7	A	1256	1202	1.46
8	A	1188	1136	2.47
9	A	1115	1067	9.69
10	A	862	824	2.73
11	A	469	449	3.65
12	A	242	231	1.12
13	A	70	67	7.21
14	B	3173	3036	38.60
15	B	3135	2999	28.80
16	B	3051	2919	50.53
17	B	1514	1449	19.43
18	B	1472	1408	2.55
19	B	1457	1394	12.46
20	B	1211	1159	5.30
21	B	1182	1131	6.86
22	B	1087	1039	69.69
23	B	445	426	7.49
24	B	247	236	3.18

Atom	x (Å)	y (Å)	z (Å)
O1	0.390	0.606	-0.403
O2	-0.390	-0.606	-0.403
C3	-0.390	1.555	0.300
C4	0.390	-1.555	0.300
H5	0.200	2.486	0.277
H6	-1.364	1.719	-0.196
H7	-0.558	1.247	1.349
H8	-0.200	-2.486	0.277
H9	1.364	-1.719	-0.196
H10	0.558	-1.247	1.349

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.4420	1.4149	2.2725	2.0083	2.0874	2.0930	3.2212	2.5299	2.5561
O2	1.4420		2.2725	1.4149	3.2212	2.5299	2.5561	2.0083	2.0874	2.0930
C3	1.4149	2.2725		3.2055	1.1032	1.1050	1.1068	4.0453	3.7471	3.1380
C4	2.2725	1.4149	3.2055		4.0453	3.7471	3.1380	1.1032	1.1050	1.1068
H5	2.0083	3.2212	1.1032	4.0453		1.8050	1.8058	4.9886	4.3893	3.9001
H6	2.0874	2.5299	1.1050	3.7471	1.8050		1.8061	4.3893	4.3891	3.8574
H7	2.0930	2.5561	1.1068	3.1380	1.8058	1.8061		3.9001	3.8574	2.7315
H8	3.2212	2.0083	4.0453	1.1032	4.9886	4.3893	3.9001		1.8050	1.8058
H9	2.5299	2.0874	3.7471	1.1050	4.3893	4.3891	3.8574	1.8050		1.8061
H10	2.5561	2.0930	3.1380	1.1068	3.9001	3.8574	2.7315	1.8058	1.8061

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	105.387	O1	C3	H5	105.119
O1	C3	H6	111.267	O1	C3	H7	111.617
O2	O1	C3	105.387	O2	C4	H8	105.119
O2	C4	H9	111.267	O2	C4	H10	111.617
H5	C3	H6	109.657	H5	C3	H7	109.598
H6	C3	H7	109.489	H8	C4	H9	109.657
H8	C4	H10	109.598	H9	C4	H10	109.489

All results from a given calculation for CH3OOCH3 (dimethylperoxide)

using model chemistry: CCD/cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)