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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	-229.625896
Energy at 298.15K
Nuclear repulsion energy	134.252448

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3202	3033	0.00
2	A_g	3075	2913	0.00
3	A_g	1565	1482	0.00
4	A_g	1495	1416	0.00
5	A_g	1288	1220	0.00
6	A_g	1113	1054	0.00
7	A_g	839	795	0.00
8	A_g	497	470	0.00
9	A_u	3162	2994	83.26
10	A_u	1505	1425	14.55
11	A_u	1205	1142	1.89
12	A_u	221	209	3.75
13	A_u	29i	27i	11.69
14	B_g	3161	2994	0.00
15	B_g	1505	1425	0.00
16	B_g	1211	1147	0.00
17	B_g	277	263	0.00
18	B_u	3202	3033	30.53
19	B_u	3073	2911	78.67
20	B_u	1559	1477	22.96
21	B_u	1489	1410	1.80
22	B_u	1203	1139	6.58
23	B_u	1093	1035	105.50
24	B_u	312	296	12.85

Atom	x (Å)	y (Å)	z (Å)
O1	-0.441	0.579	0.000
O2	0.441	-0.579	0.000
C3	0.441	1.680	0.000
C4	-0.441	-1.680	0.000
H5	-0.211	2.553	0.000
H6	1.068	1.677	0.895
H7	1.068	1.677	-0.895
H8	0.211	-2.553	0.000
H9	-1.068	-1.677	0.895
H10	-1.068	-1.677	-0.895

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.4566	1.4104	2.2589	1.9872	2.0696	2.0696	3.1996	2.5068	2.5068
O2	1.4566		2.2589	1.4104	3.1996	2.5068	2.5068	1.9872	2.0696	2.0696
C3	1.4104	2.2589		3.4731	1.0901	1.0929	1.0929	4.2390	3.7872	3.7872
C4	2.2589	1.4104	3.4731		4.2390	3.7872	3.7872	1.0901	1.0929	1.0929
H5	1.9872	3.1996	1.0901	4.2390		1.7902	1.7902	5.1236	4.4077	4.4077
H6	2.0696	2.5068	1.0929	3.7872	1.7902		1.7907	4.4077	3.9757	4.3604
H7	2.0696	2.5068	1.0929	3.7872	1.7902	1.7907		4.4077	4.3604	3.9757
H8	3.1996	1.9872	4.2390	1.0901	5.1236	4.4077	4.4077		1.7902	1.7902
H9	2.5068	2.0696	3.7872	1.0929	4.4077	3.9757	4.3604	1.7902		1.7907
H10	2.5068	2.0696	3.7872	1.0929	4.4077	4.3604	3.9757	1.7902	1.7907

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)

using model chemistry: MP2=FULL/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	103.970	O1	C3	H5	104.530
O1	C3	H6	110.899	O1	C3	H7	110.899
O2	O1	C3	103.970	O2	C4	H8	104.530
O2	C4	H9	110.899	O2	C4	H10	110.899
H5	C3	H6	110.188	H5	C3	H7	110.188
H6	C3	H7	110.020	H8	C4	H9	110.188
H8	C4	H10	110.188	H9	C4	H10	110.020

	hartrees
Energy at 0K	-229.626179
Energy at 298.15K	-229.633401
Nuclear repulsion energy	135.054288

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3195	3026	0.59
2	A	3160	2993	59.54
3	A	3071	2909	22.60
4	A	1560	1478	0.45
5	A	1511	1431	9.82
6	A	1499	1420	0.12
7	A	1261	1194	0.63
8	A	1210	1146	1.12
9	A	1094	1036	10.03
10	A	833	789	2.35
11	A	464	440	4.36
12	A	249	236	1.32
13	A	60	57	8.46
14	B	3195	3026	32.75
15	B	3159	2992	23.84
16	B	3069	2907	48.46
17	B	1554	1472	19.97
18	B	1509	1429	4.99
19	B	1491	1412	1.98
20	B	1226	1161	1.82
21	B	1203	1140	4.23
22	B	1071	1014	67.02
23	B	443	420	9.09
24	B	252	239	3.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.392	0.609	-0.400
O2	-0.392	-0.609	-0.400
C3	-0.392	1.555	0.299
C4	0.392	-1.555	0.299
H5	0.194	2.474	0.270
H6	-1.353	1.708	-0.198
H7	-0.555	1.247	1.336
H8	-0.194	-2.474	0.270
H9	1.353	-1.708	-0.198
H10	0.555	-1.247	1.336

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.4491	1.4138	2.2740	1.9912	2.0720	2.0783	3.2089	2.5163	2.5471
O2	1.4491		2.2740	1.4138	3.2089	2.5163	2.5471	1.9912	2.0720	2.0783
C3	1.4138	2.2740		3.2069	1.0908	1.0922	1.0938	4.0334	3.7332	3.1345
C4	2.2740	1.4138	3.2069		4.0334	3.7332	3.1345	1.0908	1.0922	1.0938
H5	1.9912	3.2089	1.0908	4.0334		1.7886	1.7896	4.9628	4.3643	3.8877
H6	2.0720	2.5163	1.0922	3.7332	1.7886		1.7896	4.3643	4.3573	3.8376
H7	2.0783	2.5471	1.0938	3.1345	1.7896	1.7896		3.8877	3.8376	2.7306
H8	3.2089	1.9912	4.0334	1.0908	4.9628	4.3643	3.8877		1.7886	1.7896
H9	2.5163	2.0720	3.7332	1.0922	4.3643	4.3573	3.8376	1.7886		1.7896
H10	2.5471	2.0783	3.1345	1.0938	3.8877	3.8376	2.7306	1.7896	1.7896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	105.172	O1	C3	H5	104.578
O1	C3	H6	110.896	O1	C3	H7	111.314
O2	O1	C3	105.172	O2	C4	H8	104.578
O2	C4	H9	110.896	O2	C4	H10	111.314
H5	C3	H6	110.033	H5	C3	H7	110.004
H6	C3	H7	109.903	H8	C4	H9	110.033
H8	C4	H10	110.004	H9	C4	H10	109.903

All results from a given calculation for CH3OOCH3 (dimethylperoxide)

using model chemistry: MP2=FULL/6-311G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)