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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	-229.553165
Energy at 298.15K
Nuclear repulsion energy	133.358546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3210	3035	0.00
2	A_g	3096	2927	0.00
3	A_g	1566	1480	0.00
4	A_g	1495	1413	0.00
5	A_g	1283	1213	0.00
6	A_g	1102	1042	0.00
7	A_g	839	793	0.00
8	A_g	488	462	0.00
9	A_u	3179	3006	77.04
10	A_u	1512	1429	8.84
11	A_u	1193	1128	4.25
12	A_u	211	200	3.43
13	A_u	32i	30i	13.73
14	B_g	3179	3006	0.00
15	B_g	1512	1429	0.00
16	B_g	1199	1133	0.00
17	B_g	264	249	0.00
18	B_u	3210	3035	34.72
19	B_u	3094	2925	91.47
20	B_u	1561	1476	20.38
21	B_u	1487	1406	9.04
22	B_u	1194	1129	8.06
23	B_u	1077	1018	114.02
24	B_u	308	291	12.93

Atom	x (Å)	y (Å)	z (Å)
O1	-0.446	0.585	0.000
O2	0.446	-0.585	0.000
C3	0.446	1.694	0.000
C4	-0.446	-1.694	0.000
H5	-0.205	2.567	0.000
H6	1.069	1.685	0.896
H7	1.069	1.685	-0.896
H8	0.205	-2.567	0.000
H9	-1.069	-1.685	0.896
H10	-1.069	-1.685	-0.896

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.4710	1.4230	2.2787	1.9967	2.0758	2.0758	3.2185	2.5190	2.5190
O2	1.4710		2.2787	1.4230	3.2185	2.5190	2.5190	1.9967	2.0758	2.0758
C3	1.4230	2.2787		3.5030	1.0893	1.0912	1.0912	4.2676	3.8101	3.8101
C4	2.2787	1.4230	3.5030		4.2676	3.8101	3.8101	1.0893	1.0912	1.0912
H5	1.9967	3.2185	1.0893	4.2676		1.7898	1.7898	5.1505	4.4309	4.4309
H6	2.0758	2.5190	1.0912	3.8101	1.7898		1.7914	4.4309	3.9919	4.3755
H7	2.0758	2.5190	1.0912	3.8101	1.7898	1.7914		4.4309	4.3755	3.9919
H8	3.2185	1.9967	4.2676	1.0893	5.1505	4.4309	4.4309		1.7898	1.7898
H9	2.5190	2.0758	3.8101	1.0912	4.4309	3.9919	4.3755	1.7898		1.7914
H10	2.5190	2.0758	3.8101	1.0912	4.4309	4.3755	3.9919	1.7898	1.7914

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)

using model chemistry: QCISD/6-31+G**

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	103.873	O1	C3	H5	104.488
O1	C3	H6	110.611	O1	C3	H7	110.611
O2	O1	C3	103.873	O2	C4	H8	104.488
O2	C4	H9	110.611	O2	C4	H10	110.611
H5	C3	H6	110.332	H5	C3	H7	110.332
H6	C3	H7	110.333	H8	C4	H9	110.332
H8	C4	H10	110.332	H9	C4	H10	110.333

	hartrees
Energy at 0K	-229.553213
Energy at 298.15K	-229.560261
Nuclear repulsion energy	133.468068

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3208	3033	0.78
2	A	3179	3005	74.16
3	A	3095	2926	3.78
4	A	1564	1479	0.01
5	A	1514	1431	8.20
6	A	1496	1414	0.06
7	A	1278	1208	0.18
8	A	1196	1130	4.10
9	A	1099	1039	2.05
10	A	838	792	0.52
11	A	483	456	0.84
12	A	221	209	2.64
13	A	34	32	13.10
14	B	3208	3033	34.97
15	B	3179	3005	3.34
16	B	3093	2924	86.91
17	B	1560	1474	19.48
18	B	1514	1431	0.63
19	B	1488	1407	9.14
20	B	1202	1136	1.66
21	B	1194	1128	6.87
22	B	1072	1014	106.76
23	B	345	326	8.38
24	B	252	238	4.02

Atom	x (Å)	y (Å)	z (Å)
O1	-0.438	0.590	-0.169
O2	0.438	-0.590	-0.169
C3	0.438	1.673	0.127
C4	-0.438	-1.673	0.127
H5	-0.199	2.556	0.091
H6	0.874	1.557	1.121
H7	1.224	1.746	-0.626
H8	0.199	-2.556	0.091
H9	-0.874	-1.557	1.121
H10	-1.224	-1.746	-0.626

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.4695	1.4236	2.2820	1.9976	2.0779	2.0756	3.2204	2.5416	2.5066
O2	1.4695		2.2820	1.4236	3.2204	2.5416	2.5066	1.9976	2.0779	2.0756
C3	1.4236	2.2820		3.4583	1.0895	1.0913	1.0912	4.2358	3.6245	3.8750
C4	2.2820	1.4236	3.4583		4.2358	3.6245	3.8750	1.0895	1.0913	1.0912
H5	1.9976	3.2204	1.0895	4.2358		1.7918	1.7877	5.1277	4.2931	4.4801
H6	2.0779	2.5416	1.0913	3.6245	1.7918		1.7911	4.2931	3.5704	4.2846
H7	2.0756	2.5066	1.0912	3.8750	1.7877	1.7911		4.4801	4.2846	4.2646
H8	3.2204	1.9976	4.2358	1.0895	5.1277	4.2931	4.4801		1.7918	1.7877
H9	2.5416	2.0779	3.6245	1.0913	4.2931	3.5704	4.2846	1.7918		1.7911
H10	2.5066	2.0756	3.8750	1.0912	4.4801	4.2846	4.2646	1.7877	1.7911

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	104.129	O1	C3	H5	104.500
O1	C3	H6	110.731	O1	C3	H7	110.547
O2	O1	C3	104.129	O2	C4	H8	104.500
O2	C4	H9	110.731	O2	C4	H10	110.547
H5	C3	H6	110.498	H5	C3	H7	110.131
H6	C3	H7	110.301	H8	C4	H9	110.498
H8	C4	H10	110.131	H9	C4	H10	110.301

All results from a given calculation for CH3OOCH3 (dimethylperoxide)

using model chemistry: QCISD/6-31+G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)