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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	-228.016448
Energy at 298.15K
Nuclear repulsion energy	129.676646

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3182	3038	0.00
2	A_g	3089	2950	0.00
3	A_g	1623	1550	0.00
4	A_g	1508	1440	0.00
5	A_g	1229	1173	0.00
6	A_g	1036	989	0.00
7	A_g	816	779	0.00
8	A_g	449	429	0.00
9	A_u	3167	3024	77.15
10	A_u	1571	1500	6.84
11	A_u	1171	1118	0.13
12	A_u	195	186	2.96
13	A_u	23i	22i	13.99
14	B_g	3166	3023	0.00
15	B_g	1572	1501	0.00
16	B_g	1177	1123	0.00
17	B_g	243	232	0.00
18	B_u	3181	3037	35.44
19	B_u	3088	2949	43.59
20	B_u	1619	1545	16.79
21	B_u	1494	1427	11.42
22	B_u	1160	1107	0.15
23	B_u	982	938	52.17
24	B_u	281	269	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	1.726	0.000
C4	-0.482	-1.726	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		1.5476	1.4783	2.3317	2.0448	2.1266	2.1266	3.2876	2.5483	2.5483
O2	1.5476		2.3317	1.4783	3.2876	2.5483	2.5483	2.0448	2.1266	2.1266
C3	1.4783	2.3317		3.5846	1.0928	1.0926	1.0926	4.3615	3.8794	3.8794
C4	2.3317	1.4783	3.5846		4.3615	3.8794	3.8794	1.0928	1.0926	1.0926
H5	2.0448	3.2876	1.0928	4.3615		1.7960	1.7960	5.2520	4.5150	4.5150
H6	2.1266	2.5483	1.0926	3.8794	1.7960		1.7884	4.5150	4.0546	4.4315
H7	2.1266	2.5483	1.0926	3.8794	1.7960	1.7884		4.5150	4.4315	4.0546
H8	3.2876	2.0448	4.3615	1.0928	5.2520	4.5150	4.5150		1.7960	1.7960
H9	2.5483	2.1266	3.8794	1.0926	4.5150	4.0546	4.4315	1.7960		1.7884
H10	2.5483	2.1266	3.8794	1.0926	4.5150	4.4315	4.0546	1.7960	1.7884

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)

using model chemistry: MP2=FULL/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	100.784	O1	C3	H5	104.360
O1	C3	H6	110.728	O1	C3	H7	110.728
O2	O1	C3	100.784	O2	C4	H8	104.360
O2	C4	H9	110.728	O2	C4	H10	110.728
H5	C3	H6	110.533	H5	C3	H7	110.533
H6	C3	H7	109.855	H8	C4	H9	110.533
H8	C4	H10	110.533	H9	C4	H10	109.855

	hartrees
Energy at 0K	-228.016564
Energy at 298.15K	-228.023541
Nuclear repulsion energy	130.163391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3035	0.11
2	A	3165	3022	64.84
3	A	3087	2948	8.89
4	A	1619	1546	0.04
5	A	1578	1506	5.63
6	A	1516	1447	0.01
7	A	1215	1160	0.56
8	A	1175	1122	0.01
9	A	1026	980	2.97
10	A	811	774	0.65
11	A	433	413	2.56
12	A	228	217	1.41
13	A	32	30	10.75
14	B	3179	3035	37.84
15	B	3164	3021	10.08
16	B	3087	2947	33.81
17	B	1615	1542	14.76
18	B	1577	1506	1.75
19	B	1501	1433	13.60
20	B	1181	1127	0.46
21	B	1166	1113	0.19
22	B	969	925	40.79
23	B	370	354	11.09
24	B	235	224	5.16

Atom	x (Å)	y (Å)	z (Å)
O1	0.453	0.626	-0.334
O2	-0.453	-0.626	-0.334
C3	-0.453	1.639	0.252
C4	0.453	-1.639	0.252
H5	0.131	2.563	0.242
H6	-1.352	1.752	-0.357
H7	-0.730	1.374	1.276
H8	-0.131	-2.563	0.242
H9	1.352	-1.752	-0.357
H10	0.730	-1.374	1.276

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.5461	1.4800	2.3401	2.0461	2.1275	2.1333	3.2932	2.5426	2.5829
O2	1.5461		2.3401	1.4800	3.2932	2.5426	2.5829	2.0461	2.1275	2.1333
C3	1.4800	2.3401		3.4008	1.0930	1.0921	1.0931	4.2143	3.8894	3.3946
C4	2.3401	1.4800	3.4008		4.2143	3.8894	3.3946	1.0930	1.0921	1.0931
H5	2.0461	3.2932	1.0930	4.2143		1.7934	1.7953	5.1326	4.5242	4.1141
H6	2.1275	2.5426	1.0921	3.8894	1.7934		1.7882	4.5242	4.4261	4.0952
H7	2.1333	2.5829	1.0931	3.3946	1.7953	1.7882		4.1141	4.0952	3.1111
H8	3.2932	2.0461	4.2143	1.0930	5.1326	4.5242	4.1141		1.7934	1.7953
H9	2.5426	2.1275	3.8894	1.0921	4.5242	4.4261	4.0952	1.7934		1.7882
H10	2.5829	2.1333	3.3946	1.0931	4.1141	4.0952	3.1111	1.7953	1.7882

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	101.280	O1	C3	H5	104.342
O1	C3	H6	110.708	O1	C3	H7	111.116
O2	O1	C3	101.280	O2	C4	H8	104.342
O2	C4	H9	110.708	O2	C4	H10	111.116
H5	C3	H6	110.317	H5	C3	H7	110.420
H6	C3	H7	109.832	H8	C4	H9	110.317
H8	C4	H10	110.420	H9	C4	H10	109.832

All results from a given calculation for CH3OOCH3 (dimethylperoxide)

using model chemistry: MP2=FULL/3-21G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)