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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	-228.009518
Energy at 298.15K
Nuclear repulsion energy	129.653413

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3181	3026	0.00
2	A_g	3089	2938	0.00
3	A_g	1623	1544	0.00
4	A_g	1508	1434	0.00
5	A_g	1228	1169	0.00
6	A_g	1035	985	0.00
7	A_g	816	776	0.00
8	A_g	449	427	0.00
9	A_u	3166	3012	77.38
10	A_u	1571	1495	6.79
11	A_u	1171	1114	0.13
12	A_u	194	185	2.96
13	A_u	24i	22i	13.99
14	B_g	3165	3011	0.00
15	B_g	1572	1495	0.00
16	B_g	1176	1119	0.00
17	B_g	242	231	0.00
18	B_u	3181	3026	35.63
19	B_u	3088	2937	43.70
20	B_u	1619	1540	16.74
21	B_u	1494	1421	11.54
22	B_u	1159	1103	0.15
23	B_u	981	933	52.20
24	B_u	281	268	15.83

Atom	x (Å)	y (Å)	z (Å)
O1	-0.482	0.605	0.000
O2	0.482	-0.605	0.000
C3	0.482	1.727	0.000
C4	-0.482	-1.727	0.000
H5	-0.144	2.622	0.000
H6	1.109	1.697	0.894
H7	1.109	1.697	-0.894
H8	0.144	-2.622	0.000
H9	-1.109	-1.697	0.894
H10	-1.109	-1.697	-0.894

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.5478	1.4787	2.3321	2.0450	2.1270	2.1270	3.2880	2.5488	2.5488
O2	1.5478		2.3321	1.4787	3.2880	2.5488	2.5488	2.0450	2.1270	2.1270
C3	1.4787	2.3321		3.5854	1.0929	1.0927	1.0927	4.3622	3.8802	3.8802
C4	2.3321	1.4787	3.5854		4.3622	3.8802	3.8802	1.0929	1.0927	1.0927
H5	2.0450	3.2880	1.0929	4.3622		1.7962	1.7962	5.2527	4.5157	4.5157
H6	2.1270	2.5488	1.0927	3.8802	1.7962		1.7887	4.5157	4.0553	4.4322
H7	2.1270	2.5488	1.0927	3.8802	1.7962	1.7887		4.5157	4.4322	4.0553
H8	3.2880	2.0450	4.3622	1.0929	5.2527	4.5157	4.5157		1.7962	1.7962
H9	2.5488	2.1270	3.8802	1.0927	4.5157	4.0553	4.4322	1.7962		1.7887
H10	2.5488	2.1270	3.8802	1.0927	4.5157	4.4322	4.0553	1.7962	1.7887

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)

using model chemistry: MP2/3-21G*

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	100.783	O1	C3	H5	104.350
O1	C3	H6	110.723	O1	C3	H7	110.723
O2	O1	C3	100.783	O2	C4	H8	104.350
O2	C4	H9	110.723	O2	C4	H10	110.723
H5	C3	H6	110.538	H5	C3	H7	110.538
H6	C3	H7	109.864	H8	C4	H9	110.538
H8	C4	H10	110.538	H9	C4	H10	109.864

	hartrees
Energy at 0K	-228.009644
Energy at 298.15K	-228.016614
Nuclear repulsion energy	130.151523

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3024	0.25
2	A	3165	3011	64.37
3	A	3087	2937	9.32
4	A	1619	1540	0.04
5	A	1578	1501	5.57
6	A	1515	1442	0.01
7	A	1214	1155	0.58
8	A	1174	1117	0.01
9	A	1025	975	3.03
10	A	810	770	0.67
11	A	432	411	2.61
12	A	228	217	1.39
13	A	33	32	10.65
14	B	3178	3023	38.12
15	B	3163	3009	10.57
16	B	3086	2936	33.46
17	B	1615	1536	14.65
18	B	1577	1501	1.78
19	B	1500	1427	13.76
20	B	1180	1123	0.46
21	B	1165	1109	0.20
22	B	967	920	40.48
23	B	372	354	11.15
24	B	234	223	5.13

Atom	x (Å)	y (Å)	z (Å)
O1	0.452	0.627	-0.339
O2	-0.452	-0.627	-0.339
C3	-0.452	1.637	0.256
C4	0.452	-1.637	0.256
H5	0.131	2.561	0.247
H6	-1.354	1.751	-0.349
H7	-0.724	1.368	1.280
H8	-0.131	-2.561	0.247
H9	1.354	-1.751	-0.349
H10	0.724	-1.368	1.280

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.5464	1.4805	2.3408	2.0465	2.1280	2.1339	3.2939	2.5439	2.5834
O2	1.5464		2.3408	1.4805	3.2939	2.5439	2.5834	2.0465	2.1280	2.1339
C3	1.4805	2.3408		3.3965	1.0931	1.0922	1.0933	4.2107	3.8873	3.3854
C4	2.3408	1.4805	3.3965		4.2107	3.8873	3.3854	1.0931	1.0922	1.0933
H5	2.0465	3.2939	1.0931	4.2107		1.7936	1.7954	5.1296	4.5226	4.1059
H6	2.1280	2.5439	1.0922	3.8873	1.7936		1.7885	4.5226	4.4281	4.0871
H7	2.1339	2.5834	1.0933	3.3854	1.7954	1.7885		4.1059	4.0871	3.0953
H8	3.2939	2.0465	4.2107	1.0931	5.1296	4.5226	4.1059		1.7936	1.7954
H9	2.5439	2.1280	3.8873	1.0922	4.5226	4.4281	4.0871	1.7936		1.7885
H10	2.5834	2.1339	3.3854	1.0933	4.1059	4.0871	3.0953	1.7954	1.7885

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	101.289	O1	C3	H5	104.340
O1	C3	H6	110.715	O1	C3	H7	111.120
O2	O1	C3	101.289	O2	C4	H8	104.340
O2	C4	H9	110.715	O2	C4	H10	111.120
H5	C3	H6	110.323	H5	C3	H7	110.402
H6	C3	H7	109.836	H8	C4	H9	110.323
H8	C4	H10	110.402	H9	C4	H10	109.836

All results from a given calculation for CH3OOCH3 (dimethylperoxide)

using model chemistry: MP2/3-21G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)