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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	-229.488015
Energy at 298.15K
Nuclear repulsion energy	135.650522

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3248	3005	0.00
2	A_g	3136	2902	0.00
3	A_g	1600	1481	0.00
4	A_g	1543	1428	0.00
5	A_g	1350	1249	0.00
6	A_g	1213	1122	0.00
7	A_g	942	872	0.00
8	A_g	525	485	0.00
9	A_u	3209	2969	97.91
10	A_u	1547	1431	12.88
11	A_u	1243	1150	3.59
12	A_u	223	207	3.48
13	A_u	21i	20i	12.82
14	B_g	3209	2969	0.00
15	B_g	1546	1431	0.00
16	B_g	1248	1155	0.00
17	B_g	282	261	0.00
18	B_u	3248	3005	43.42
19	B_u	3132	2898	89.61
20	B_u	1594	1475	22.61
21	B_u	1534	1419	6.83
22	B_u	1249	1156	8.87
23	B_u	1149	1063	145.19
24	B_u	326	302	11.63

Atom	x (Å)	y (Å)	z (Å)
O1	-0.427	0.564	0.000
O2	0.427	-0.564	0.000
C3	0.427	1.674	0.000
C4	-0.427	-1.674	0.000
H5	-0.229	2.538	0.000
H6	1.053	1.679	0.891
H7	1.053	1.679	-0.891
H8	0.229	-2.538	0.000
H9	-1.053	-1.679	0.891
H10	-1.053	-1.679	-0.891

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.4152	1.4008	2.2375	1.9845	2.0564	2.0564	3.1709	2.4934	2.4934
O2	1.4152		2.2375	1.4008	3.1709	2.4934	2.4934	1.9845	2.0564	2.0564
C3	1.4008	2.2375		3.4546	1.0855	1.0884	1.0884	4.2167	3.7719	3.7719
C4	2.2375	1.4008	3.4546		4.2167	3.7719	3.7719	1.0855	1.0884	1.0884
H5	1.9845	3.1709	1.0855	4.2167		1.7814	1.7814	5.0974	4.3890	4.3890
H6	2.0564	2.4934	1.0884	3.7719	1.7814		1.7817	4.3890	3.9642	4.3462
H7	2.0564	2.4934	1.0884	3.7719	1.7814	1.7817		4.3890	4.3462	3.9642
H8	3.1709	1.9845	4.2167	1.0855	5.0974	4.3890	4.3890		1.7814	1.7814
H9	2.4934	2.0564	3.7719	1.0884	4.3890	3.9642	4.3462	1.7814		1.7817
H10	2.4934	2.0564	3.7719	1.0884	4.3890	4.3462	3.9642	1.7814	1.7817

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)

using model chemistry: CISD/6-311G*

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	105.230	O1	C3	H5	105.208
O1	C3	H6	110.786	O1	C3	H7	110.786
O2	O1	C3	105.230	O2	C4	H8	105.208
O2	C4	H9	110.786	O2	C4	H10	110.786
H5	C3	H6	110.055	H5	C3	H7	110.055
H6	C3	H7	109.866	H8	C4	H9	110.055
H8	C4	H10	110.055	H9	C4	H10	109.866

	hartrees
Energy at 0K	-229.488174
Energy at 298.15K	-229.495465
Nuclear repulsion energy	136.284747

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3243	3001	0.56
2	A	3209	2969	72.30
3	A	3134	2899	22.50
4	A	1597	1477	0.31
5	A	1551	1436	8.39
6	A	1545	1430	0.82
7	A	1321	1222	1.13
8	A	1247	1154	1.53
9	A	1196	1107	9.54
10	A	938	868	5.02
11	A	495	458	4.22
12	A	244	225	1.57
13	A	51	47	9.66
14	B	3243	3001	45.57
15	B	3207	2968	26.37
16	B	3129	2895	58.09
17	B	1590	1471	20.35
18	B	1550	1434	4.11
19	B	1535	1420	6.25
20	B	1269	1174	4.09
21	B	1242	1149	5.44
22	B	1127	1043	100.12
23	B	450	416	7.14
24	B	251	233	3.85

Atom	x (Å)	y (Å)	z (Å)
O1	0.387	0.589	-0.367
O2	-0.387	-0.589	-0.367
C3	-0.387	1.570	0.274
C4	0.387	-1.570	0.274
H5	0.213	2.474	0.238
H6	-1.325	1.725	-0.253
H7	-0.586	1.297	1.310
H8	-0.213	-2.474	0.238
H9	1.325	-1.725	-0.253
H10	0.586	-1.297	1.310

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.4090	1.4040	2.2517	1.9878	2.0582	2.0640	3.1795	2.5000	2.5317
O2	1.4090		2.2517	1.4040	3.1795	2.5000	2.5317	1.9878	2.0582	2.0640
C3	1.4040	2.2517		3.2330	1.0860	1.0878	1.0892	4.0479	3.7505	3.1998
C4	2.2517	1.4040	3.2330		4.0479	3.7505	3.1998	1.0860	1.0878	1.0892
H5	1.9878	3.1795	1.0860	4.0479		1.7798	1.7812	4.9672	4.3724	3.9390
H6	2.0582	2.5000	1.0878	3.7505	1.7798		1.7809	4.3724	4.3515	3.9029
H7	2.0640	2.5317	1.0892	3.1998	1.7812	1.7809		3.9390	3.9029	2.8473
H8	3.1795	1.9878	4.0479	1.0860	4.9672	4.3724	3.9390		1.7798	1.7812
H9	2.5000	2.0582	3.7505	1.0878	4.3724	4.3515	3.9029	1.7798		1.7809
H10	2.5317	2.0640	3.1998	1.0892	3.9390	3.9029	2.8473	1.7812	1.7809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	106.352	O1	C3	H5	105.229
O1	C3	H6	110.745	O1	C3	H7	111.134
O2	O1	C3	106.352	O2	C4	H8	105.229
O2	C4	H9	110.745	O2	C4	H10	111.134
H5	C3	H6	109.920	H5	C3	H7	109.946
H6	C3	H7	109.782	H8	C4	H9	109.920
H8	C4	H10	109.946	H9	C4	H10	109.782

All results from a given calculation for CH3OOCH3 (dimethylperoxide)

using model chemistry: CISD/6-311G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)