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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	-228.037554
Energy at 298.15K
Nuclear repulsion energy	129.894774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3126	2990	0.00
2	A_g	3046	2914	0.00
3	A_g	1602	1533	0.00
4	A_g	1495	1430	0.00
5	A_g	1240	1186	0.00
6	A_g	1058	1012	0.00
7	A_g	838	802	0.00
8	A_g	455	435	0.00
9	A_u	3116	2980	76.84
10	A_u	1553	1485	6.62
11	A_u	1165	1114	0.36
12	A_u	189	181	2.98
13	A_u	17i	17i	14.66
14	B_g	3115	2979	0.00
15	B_g	1553	1486	0.00
16	B_g	1170	1119	0.00
17	B_g	236	225	0.00
18	B_u	3126	2990	38.46
19	B_u	3045	2912	42.65
20	B_u	1598	1528	14.95
21	B_u	1482	1418	9.81
22	B_u	1160	1109	0.32
23	B_u	999	956	54.13
24	B_u	284	271	15.24

Atom	x (Å)	y (Å)	z (Å)
O1	-0.474	0.603	0.000
O2	0.474	-0.603	0.000
C3	0.474	1.730	0.000
C4	-0.474	-1.730	0.000
H5	-0.158	2.625	0.000
H6	1.103	1.706	0.898
H7	1.103	1.706	-0.898
H8	0.158	-2.625	0.000
H9	-1.103	-1.706	0.898
H10	-1.103	-1.706	-0.898

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.5342	1.4730	2.3323	2.0471	2.1239	2.1239	3.2896	2.5554	2.5554
O2	1.5342		2.3323	1.4730	3.2896	2.5554	2.5554	2.0471	2.1239	2.1239
C3	1.4730	2.3323		3.5868	1.0967	1.0962	1.0962	4.3663	3.8853	3.8853
C4	2.3323	1.4730	3.5868		4.3663	3.8853	3.8853	1.0967	1.0962	1.0962
H5	2.0471	3.2896	1.0967	4.3663		1.8008	1.8008	5.2602	4.5228	4.5228
H6	2.1239	2.5554	1.0962	3.8853	1.8008		1.7952	4.5228	4.0627	4.4416
H7	2.1239	2.5554	1.0962	3.8853	1.8008	1.7952		4.5228	4.4416	4.0627
H8	3.2896	2.0471	4.3663	1.0967	5.2602	4.5228	4.5228		1.8008	1.8008
H9	2.5554	2.1239	3.8853	1.0962	4.5228	4.0627	4.4416	1.8008		1.7952
H10	2.5554	2.1239	3.8853	1.0962	4.5228	4.4416	4.0627	1.8008	1.7952

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)

using model chemistry: CCD/3-21G*

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	101.694	O1	C3	H5	104.661
O1	C3	H6	110.661	O1	C3	H7	110.661
O2	O1	C3	101.694	O2	C4	H8	104.661
O2	C4	H9	110.661	O2	C4	H10	110.661
H5	C3	H6	110.410	H5	C3	H7	110.410
H6	C3	H7	109.939	H8	C4	H9	110.410
H8	C4	H10	110.410	H9	C4	H10	109.939

	hartrees
Energy at 0K	-228.037598
Energy at 298.15K	-228.044515
Nuclear repulsion energy	130.189463

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3125	2989	0.03
2	A	3115	2980	69.18
3	A	3045	2913	5.19
4	A	1600	1530	0.05
5	A	1557	1489	5.84
6	A	1500	1434	0.00
7	A	1229	1176	0.27
8	A	1167	1116	0.19
9	A	1052	1006	1.82
10	A	834	798	0.58
11	A	444	425	1.76
12	A	211	202	1.82
13	A	25	24	12.49
14	B	3125	2989	39.78
15	B	3114	2978	6.25
16	B	3044	2912	36.89
17	B	1596	1526	13.89
18	B	1557	1489	1.21
19	B	1486	1421	11.25
20	B	1174	1123	0.14
21	B	1162	1111	0.48
22	B	990	946	46.17
23	B	348	333	10.30
24	B	227	217	4.80

Atom	x (Å)	y (Å)	z (Å)
O1	0.456	0.616	-0.269
O2	-0.456	-0.616	-0.269
C3	-0.456	1.674	0.203
C4	0.456	-1.674	0.203
H5	0.148	2.589	0.183
H6	-1.315	1.772	-0.470
H7	-0.803	1.467	1.223
H8	-0.148	-2.589	0.183
H9	1.315	-1.772	-0.470
H10	0.803	-1.467	1.223

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.5326	1.4745	2.3379	2.0481	2.1244	2.1291	3.2928	2.5454	2.5850
O2	1.5326		2.3379	1.4745	3.2928	2.5454	2.5850	2.0481	2.1244	2.1291
C3	1.4745	2.3379		3.4698	1.0968	1.0959	1.0965	4.2745	3.9323	3.5337
C4	2.3379	1.4745	3.4698		4.2745	3.9323	3.5337	1.0968	1.0959	1.0965
H5	2.0481	3.2928	1.0968	4.2745		1.7985	1.8011	5.1873	4.5619	4.2382
H6	2.1244	2.5454	1.0959	3.9323	1.7985		1.7950	4.5619	4.4129	4.2235
H7	2.1291	2.5850	1.0965	3.5337	1.8011	1.7950		4.2382	4.2235	3.3439
H8	3.2928	2.0481	4.2745	1.0968	5.1873	4.5619	4.2382		1.7985	1.8011
H9	2.5454	2.1244	3.9323	1.0959	4.5619	4.4129	4.2235	1.7985		1.7950
H10	2.5850	2.1291	3.5337	1.0965	4.2382	4.2235	3.3439	1.8011	1.7950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.040	O1	C3	H5	104.637
O1	C3	H6	110.615	O1	C3	H7	110.955
O2	O1	C3	102.040	O2	C4	H8	104.637
O2	C4	H9	110.615	O2	C4	H10	110.955
H5	C3	H6	110.213	H5	C3	H7	110.405
H6	C3	H7	109.915	H8	C4	H9	110.213
H8	C4	H10	110.405	H9	C4	H10	109.915

All results from a given calculation for CH3OOCH3 (dimethylperoxide)

using model chemistry: CCD/3-21G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)