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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	-230.188273
Energy at 298.15K	-230.195172
HF Energy	-230.188273
Nuclear repulsion energy	133.706222

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3122	3013	0.00
2	A_g	3008	2903	0.00
3	A_g	1533	1479	0.00
4	A_g	1457	1406	0.00
5	A_g	1270	1226	0.00
6	A_g	1061	1023	0.00
7	A_g	843	813	0.00
8	A_g	472	456	0.00
9	A_u	3071	2964	102.63
10	A_u	1470	1418	7.45
11	A_u	1175	1134	2.06
12	A_u	204	197	2.72
13	A_u	9	9	9.21
14	B_g	3071	2963	0.00
15	B_g	1469	1417	0.00
16	B_g	1181	1139	0.00
17	B_g	260	251	0.00
18	B_u	3122	3013	35.52
19	B_u	3004	2899	99.68
20	B_u	1526	1472	24.03
21	B_u	1446	1395	10.44
22	B_u	1172	1131	13.41
23	B_u	1056	1019	98.97
24	B_u	293	282	10.28

Atom	x (Å)	y (Å)	z (Å)
O1	-0.434	0.575	0.000
O2	0.434	-0.575	0.000
C3	0.434	1.686	0.000
C4	-0.434	-1.686	0.000
H5	-0.228	2.555	0.000
H6	1.068	1.701	0.896
H7	1.068	1.701	-0.896
H8	0.228	-2.555	0.000
H9	-1.068	-1.701	0.896
H10	-1.068	-1.701	-0.896

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.4411	1.4096	2.2609	1.9904	2.0803	2.0803	3.1992	2.5271	2.5271
O2	1.4411		2.2609	1.4096	3.1992	2.5271	2.5271	1.9904	2.0803	2.0803
C3	1.4096	2.2609		3.4815	1.0924	1.0980	1.0980	4.2456	3.8118	3.8118
C4	2.2609	1.4096	3.4815		4.2456	3.8118	3.8118	1.0924	1.0980	1.0980
H5	1.9904	3.1992	1.0924	4.2456		1.7922	1.7922	5.1299	4.4296	4.4296
H6	2.0803	2.5271	1.0980	3.8118	1.7922		1.7925	4.4296	4.0171	4.3989
H7	2.0803	2.5271	1.0980	3.8118	1.7922	1.7925		4.4296	4.3989	4.0171
H8	3.1992	1.9904	4.2456	1.0924	5.1299	4.4296	4.4296		1.7922	1.7922
H9	2.5271	2.0803	3.8118	1.0980	4.4296	4.0171	4.3989	1.7922		1.7925
H10	2.5271	2.0803	3.8118	1.0980	4.4296	4.3989	4.0171	1.7922	1.7925

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)

using model chemistry: TPSSh/6-31G(2df,p)

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	104.947	O1	C3	H5	104.695
O1	C3	H6	111.505	O1	C3	H7	111.505
O2	O1	C3	104.947	O2	C4	H8	104.695
O2	C4	H9	111.505	O2	C4	H10	111.505
H5	C3	H6	109.811	H5	C3	H7	109.811
H6	C3	H7	109.419	H8	C4	H9	109.811
H8	C4	H10	109.811	H9	C4	H10	109.419

	hartrees
Energy at 0K	-230.188537
Energy at 298.15K	-230.195606
HF Energy	-230.188537
Nuclear repulsion energy	134.470021

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3112	3003	0.98
2	A	3073	2966	66.86
3	A	3004	2899	25.88
4	A	1526	1473	0.02
5	A	1476	1425	5.01
6	A	1461	1410	0.00
7	A	1239	1195	0.85
8	A	1177	1135	1.45
9	A	1038	1001	8.07
10	A	837	807	2.83
11	A	439	424	3.42
12	A	227	219	1.23
13	A	49	48	6.20
14	B	3113	3004	39.94
15	B	3072	2964	33.85
16	B	3000	2895	57.90
17	B	1519	1466	18.31
18	B	1475	1423	1.72
19	B	1446	1395	11.65
20	B	1195	1153	5.08
21	B	1172	1131	5.53
22	B	1030	994	63.07
23	B	415	400	7.93
24	B	234	226	3.22

Atom	x (Å)	y (Å)	z (Å)
O1	-0.400	0.611	-0.378
O2	0.400	-0.611	-0.378
C3	0.400	1.572	0.282
C4	-0.400	-1.572	0.282
H5	-0.192	2.492	0.245
H6	0.592	1.294	1.326
H7	1.352	1.726	-0.241
H8	0.192	-2.492	0.245
H9	-0.592	-1.294	1.326
H10	-1.352	-1.726	-0.241

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.4603	1.4141	2.2809	1.9930	2.0862	2.0806	3.2201	2.5626	2.5266
O2	1.4603		2.2809	1.4141	3.2201	2.5626	2.5266	1.9930	2.0862	2.0806
C3	1.4141	2.2809		3.2451	1.0945	1.0974	1.0967	4.0704	3.2076	3.7708
C4	2.2809	1.4141	3.2451		4.0704	3.2076	3.7708	1.0945	1.0974	1.0967
H5	1.9930	3.2201	1.0945	4.0704		1.7939	1.7908	4.9996	3.9576	4.4016
H6	2.0862	2.5626	1.0974	3.2076	1.7939		1.7942	3.9576	2.8456	3.9179
H7	2.0806	2.5266	1.0967	3.7708	1.7908	1.7942		4.4016	3.9179	4.3838
H8	3.2201	1.9930	4.0704	1.0945	4.9996	3.9576	4.4016		1.7939	1.7908
H9	2.5626	2.0862	3.2076	1.0974	3.9576	2.8456	3.9179	1.7939		1.7942
H10	2.5266	2.0806	3.7708	1.0967	4.4016	3.9179	4.3838	1.7908	1.7942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	105.017	O1	C3	H5	104.487
O1	C3	H6	111.721	O1	C3	H7	111.300
O2	O1	C3	105.017	O2	C4	H8	104.487
O2	C4	H9	111.721	O2	C4	H10	111.300
H5	C3	H6	109.862	H5	C3	H7	109.626
H6	C3	H7	109.720	H8	C4	H9	109.862
H8	C4	H10	109.626	H9	C4	H10	109.720

All results from a given calculation for CH3OOCH3 (dimethylperoxide)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)