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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	-227.985503
Energy at 298.15K
Nuclear repulsion energy	130.925368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3205	3016	0.00
2	A_g	3125	2941	0.00
3	A_g	1638	1542	0.00
4	A_g	1534	1444	0.00
5	A_g	1284	1208	0.00
6	A_g	1119	1053	0.00
7	A_g	886	834	0.00
8	A_g	469	442	0.00
9	A_u	3193	3006	77.42
10	A_u	1588	1495	7.45
11	A_u	1198	1127	0.53
12	A_u	195	183	3.08
13	A_u	12i	12i	16.15
14	B_g	3193	3005	0.00
15	B_g	1588	1495	0.00
16	B_g	1203	1132	0.00
17	B_g	243	228	0.00
18	B_u	3204	3016	37.30
19	B_u	3120	2937	50.95
20	B_u	1633	1537	16.84
21	B_u	1518	1429	17.11
22	B_u	1194	1124	0.82
23	B_u	1031	971	81.40
24	B_u	289	272	14.89

Atom	x (Å)	y (Å)	z (Å)
O1	-0.465	0.595	0.000
O2	0.465	-0.595	0.000
C3	0.465	1.723	0.000
C4	-0.465	-1.723	0.000
H5	-0.171	2.609	0.000
H6	1.091	1.704	0.892
H7	1.091	1.704	-0.892
H8	0.171	-2.609	0.000
H9	-1.091	-1.704	0.892
H10	-1.091	-1.704	-0.892

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.5100	1.4628	2.3179	2.0354	2.1087	2.1087	3.2657	2.5434	2.5434
O2	1.5100		2.3179	1.4628	3.2657	2.5434	2.5434	2.0354	2.1087	2.1087
C3	1.4628	2.3179		3.5699	1.0901	1.0897	1.0897	4.3418	3.8679	3.8679
C4	2.3179	1.4628	3.5699		4.3418	3.8679	3.8679	1.0901	1.0897	1.0897
H5	2.0354	3.2657	1.0901	4.3418		1.7905	1.7905	5.2283	4.4986	4.4986
H6	2.1087	2.5434	1.0897	3.8679	1.7905		1.7845	4.4986	4.0456	4.4217
H7	2.1087	2.5434	1.0897	3.8679	1.7905	1.7845		4.4986	4.4217	4.0456
H8	3.2657	2.0354	4.3418	1.0901	5.2283	4.4986	4.4986		1.7905	1.7905
H9	2.5434	2.1087	3.8679	1.0897	4.4986	4.0456	4.4217	1.7905		1.7845
H10	2.5434	2.1087	3.8679	1.0897	4.4986	4.4217	4.0456	1.7905	1.7845

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)

using model chemistry: CISD/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	102.451	O1	C3	H5	104.799
O1	C3	H6	110.557	O1	C3	H7	110.557
O2	O1	C3	102.451	O2	C4	H8	104.799
O2	C4	H9	110.557	O2	C4	H10	110.557
H5	C3	H6	110.452	H5	C3	H7	110.452
H6	C3	H7	109.927	H8	C4	H9	110.452
H8	C4	H10	110.452	H9	C4	H10	109.927

	hartrees
Energy at 0K	-227.985506
Energy at 298.15K	-227.992426
Nuclear repulsion energy	130.989731

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3205	3016	0.35
2	A	3194	3006	75.40
3	A	3125	2941	1.18
4	A	1637	1541	0.01
5	A	1589	1496	7.21
6	A	1535	1445	0.00
7	A	1280	1205	0.05
8	A	1198	1128	0.47
9	A	1117	1052	0.58
10	A	885	833	0.32
11	A	467	439	0.53
12	A	200	188	2.71
13	A	12	11	15.62
14	B	3204	3016	37.40
15	B	3193	3005	1.42
16	B	3120	2937	49.43
17	B	1633	1537	16.52
18	B	1589	1496	0.35
19	B	1519	1430	17.61
20	B	1203	1133	0.00
21	B	1194	1124	0.88
22	B	1028	968	78.69
23	B	310	292	11.31
24	B	235	221	3.39

Atom	x (Å)	y (Å)	z (Å)
O1	0.461	0.598	-0.132
O2	-0.461	-0.598	-0.132
C3	-0.461	1.710	0.100
C4	0.461	-1.710	0.100
H5	0.168	2.601	0.081
H6	-1.208	1.757	-0.692
H7	-0.951	1.609	1.067
H8	-0.168	-2.601	0.081
H9	1.208	-1.757	-0.692
H10	0.951	-1.609	1.067

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.5092	1.4634	2.3194	2.0357	2.1083	2.1107	3.2664	2.5334	2.5586
O2	1.5092		2.3194	1.4634	3.2664	2.5334	2.5586	2.0357	2.1083	2.1107
C3	1.4634	2.3194		3.5427	1.0901	1.0896	1.0897	4.3211	3.9291	3.7348
C4	2.3194	1.4634	3.5427		4.3211	3.9291	3.7348	1.0901	1.0896	1.0897
H5	2.0357	3.2664	1.0901	4.3211		1.7893	1.7912	5.2122	4.5469	4.3941
H6	2.1083	2.5334	1.0896	3.9291	1.7893		1.7844	4.5469	4.2652	4.3694
H7	2.1107	2.5586	1.0897	3.7348	1.7912	1.7844		4.3941	4.3694	3.7382
H8	3.2664	2.0357	4.3211	1.0901	5.2122	4.5469	4.3941		1.7893	1.7912
H9	2.5334	2.1083	3.9291	1.0896	4.5469	4.2652	4.3694	1.7893		1.7844
H10	2.5586	2.1107	3.7348	1.0897	4.3941	4.3694	3.7382	1.7912	1.7844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.557	O1	C3	H5	104.788
O1	C3	H6	110.487	O1	C3	H7	110.675
O2	O1	C3	102.557	O2	C4	H8	104.788
O2	C4	H9	110.487	O2	C4	H10	110.675
H5	C3	H6	110.349	H5	C3	H7	110.522
H6	C3	H7	109.925	H8	C4	H9	110.349
H8	C4	H10	110.522	H9	C4	H10	109.925

All results from a given calculation for CH3OOCH3 (dimethylperoxide)

using model chemistry: CISD/3-21G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)