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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	-229.580250
Energy at 298.15K
Nuclear repulsion energy	134.559384

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3161	3019	0.00
2	A_g	3047	2910	0.00
3	A_g	1555	1485	0.00
4	A_g	1497	1429	0.00
5	A_g	1305	1246	0.00
6	A_g	1152	1100	0.00
7	A_g	886	846	0.00
8	A_g	508	485	0.00
9	A_u	3122	2982	87.54
10	A_u	1499	1432	13.20
11	A_u	1204	1150	2.59
12	A_u	216	206	3.61
13	A_u	30i	28i	12.04
14	B_g	3122	2982	0.00
15	B_g	1499	1432	0.00
16	B_g	1210	1155	0.00
17	B_g	272	259	0.00
18	B_u	3161	3019	37.31
19	B_u	3044	2908	78.19
20	B_u	1549	1479	21.51
21	B_u	1489	1423	3.08
22	B_u	1209	1155	7.77
23	B_u	1113	1063	117.17
24	B_u	318	304	11.93

Atom	x (Å)	y (Å)	z (Å)
O1	-0.435	0.572	0.000
O2	0.435	-0.572	0.000
C3	0.435	1.681	0.000
C4	-0.435	-1.681	0.000
H5	-0.221	2.555	0.000
H6	1.064	1.683	0.897
H7	1.064	1.683	-0.897
H8	0.221	-2.555	0.000
H9	-1.064	-1.683	0.897
H10	-1.064	-1.683	-0.897

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.4378	1.4096	2.2534	1.9942	2.0702	2.0702	3.1955	2.5071	2.5071
O2	1.4378		2.2534	1.4096	3.1955	2.5071	2.5071	1.9942	2.0702	2.0702
C3	1.4096	2.2534		3.4731	1.0930	1.0958	1.0958	4.2415	3.7905	3.7905
C4	2.2534	1.4096	3.4731		4.2415	3.7905	3.7905	1.0930	1.0958	1.0958
H5	1.9942	3.1955	1.0930	4.2415		1.7940	1.7940	5.1292	4.4128	4.4128
H6	2.0702	2.5071	1.0958	3.7905	1.7940		1.7950	4.4128	3.9816	4.3675
H7	2.0702	2.5071	1.0958	3.7905	1.7940	1.7950		4.4128	4.3675	3.9816
H8	3.1955	1.9942	4.2415	1.0930	5.1292	4.4128	4.4128		1.7940	1.7940
H9	2.5071	2.0702	3.7905	1.0958	4.4128	3.9816	4.3675	1.7940		1.7950
H10	2.5071	2.0702	3.7905	1.0958	4.4128	4.3675	3.9816	1.7940	1.7950

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)

using model chemistry: CCD/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	104.624	O1	C3	H5	104.957
O1	C3	H6	110.815	O1	C3	H7	110.815
O2	O1	C3	104.624	O2	C4	H8	104.957
O2	C4	H9	110.815	O2	C4	H10	110.815
H5	C3	H6	110.094	H5	C3	H7	110.094
H6	C3	H7	109.967	H8	C4	H9	110.094
H8	C4	H10	110.094	H9	C4	H10	109.967

	hartrees
Energy at 0K	-229.580545
Energy at 298.15K	-229.587781
Nuclear repulsion energy	135.317224

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3156	3014	0.51
2	A	3122	2982	62.52
3	A	3044	2907	22.17
4	A	1551	1481	0.49
5	A	1505	1438	8.45
6	A	1499	1432	0.71
7	A	1275	1217	0.87
8	A	1209	1154	1.33
9	A	1134	1083	9.34
10	A	883	843	3.52
11	A	477	456	4.19
12	A	241	230	1.40
13	A	60	57	8.76
14	B	3156	3014	39.49
15	B	3120	2980	25.68
16	B	3041	2904	47.90
17	B	1544	1475	19.05
18	B	1503	1436	4.61
19	B	1490	1423	2.72
20	B	1231	1175	2.97
21	B	1203	1149	4.52
22	B	1090	1041	76.39
23	B	447	427	7.92
24	B	246	235	3.64

Atom	x (Å)	y (Å)	z (Å)
O1	0.389	0.600	-0.391
O2	-0.389	-0.600	-0.391
C3	-0.389	1.562	0.292
C4	0.389	-1.562	0.292
H5	0.205	2.480	0.260
H6	-1.347	1.719	-0.215
H7	-0.562	1.265	1.333
H8	-0.205	-2.480	0.260
H9	1.347	-1.719	-0.215
H10	0.562	-1.265	1.333

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.4302	1.4132	2.2680	1.9980	2.0724	2.0785	3.2040	2.5155	2.5462
O2	1.4302		2.2680	1.4132	3.2040	2.5155	2.5462	1.9980	2.0724	2.0785
C3	1.4132	2.2680		3.2201	1.0936	1.0952	1.0967	4.0469	3.7465	3.1596
C4	2.2680	1.4132	3.2201		4.0469	3.7465	3.1596	1.0936	1.0952	1.0967
H5	1.9980	3.2040	1.0936	4.0469		1.7926	1.7936	4.9773	4.3774	3.9124
H6	2.0724	2.5155	1.0952	3.7465	1.7926		1.7940	4.3774	4.3675	3.8658
H7	2.0785	2.5462	1.0967	3.1596	1.7936	1.7940		3.9124	3.8658	2.7686
H8	3.2040	1.9980	4.0469	1.0936	4.9773	4.3774	3.9124		1.7926	1.7936
H9	2.5155	2.0724	3.7465	1.0952	4.3774	4.3675	3.8658	1.7926		1.7940
H10	2.5462	2.0785	3.1596	1.0967	3.9124	3.8658	2.7686	1.7936	1.7940

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	105.808	O1	C3	H5	104.987
O1	C3	H6	110.789	O1	C3	H7	111.187
O2	O1	C3	105.808	O2	C4	H8	104.987
O2	C4	H9	110.789	O2	C4	H10	111.187
H5	C3	H6	109.969	H5	C3	H7	109.950
H6	C3	H7	109.863	H8	C4	H9	109.969
H8	C4	H10	109.950	H9	C4	H10	109.863

All results from a given calculation for CH3OOCH3 (dimethylperoxide)

using model chemistry: CCD/6-311G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)