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	hartrees
Energy at 0K	-230.006171
Energy at 298.15K	-230.013191
HF Energy	-230.006171
Nuclear repulsion energy	134.794634

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3136	3014	0.00
2	A_g	3022	2904	0.00
3	A_g	1516	1457	0.00
4	A_g	1449	1392	0.00
5	A_g	1278	1229	0.00
6	A_g	1107	1063	0.00
7	A_g	879	845	0.00
8	A_g	495	476	0.00
9	A_u	3086	2966	87.58
10	A_u	1455	1398	14.63
11	A_u	1176	1130	1.81
12	A_u	207	199	3.00
13	A_u	31	30	9.59
14	B_g	3085	2965	0.00
15	B_g	1454	1397	0.00
16	B_g	1181	1135	0.00
17	B_g	263	253	0.00
18	B_u	3136	3014	26.67
19	B_u	3018	2901	101.49
20	B_u	1509	1450	25.78
21	B_u	1440	1384	3.54
22	B_u	1177	1131	18.29
23	B_u	1090	1047	107.47
24	B_u	308	296	10.82

Atom	x (Å)	y (Å)	z (Å)
O1	-0.433	0.576	0.000
O2	0.433	-0.576	0.000
C3	0.433	1.678	0.000
C4	-0.433	-1.678	0.000
H5	-0.220	2.551	0.000
H6	1.063	1.690	0.894
H7	1.063	1.690	-0.894
H8	0.220	-2.551	0.000
H9	-1.063	-1.690	0.894
H10	-1.063	-1.690	-0.894

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.4410	1.4006	2.2536	1.9860	2.0680	2.0680	3.1943	2.5163	2.5163
O2	1.4410		2.2536	1.4006	3.1943	2.5163	2.5163	1.9860	2.0680	2.0680
C3	1.4006	2.2536		3.4648	1.0904	1.0941	1.0941	4.2336	3.7916	3.7916
C4	2.2536	1.4006	3.4648		4.2336	3.7916	3.7916	1.0904	1.0941	1.0941
H5	1.9860	3.1943	1.0904	4.2336		1.7853	1.7853	5.1205	4.4151	4.4151
H6	2.0680	2.5163	1.0941	3.7916	1.7853		1.7885	4.4151	3.9928	4.3751
H7	2.0680	2.5163	1.0941	3.7916	1.7853	1.7885		4.4151	4.3751	3.9928
H8	3.1943	1.9860	4.2336	1.0904	5.1205	4.4151	4.4151		1.7853	1.7853
H9	2.5163	2.0680	3.7916	1.0941	4.4151	3.9928	4.3751	1.7853		1.7885
H10	2.5163	2.0680	3.7916	1.0941	4.4151	4.3751	3.9928	1.7853	1.7885

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	104.944	O1	C3	H5	105.063
O1	C3	H6	111.396	O1	C3	H7	111.396
O2	O1	C3	104.944	O2	C4	H8	105.063
O2	C4	H9	111.396	O2	C4	H10	111.396
H5	C3	H6	109.623	H5	C3	H7	109.623
H6	C3	H7	109.638	H8	C4	H9	109.623
H8	C4	H10	109.623	H9	C4	H10	109.638

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	O	-0.173
2	O	-0.173
3	C	-0.058
4	C	-0.058
5	H	0.094
6	H	0.068
7	H	0.068
8	H	0.094
9	H	0.068
10	H	0.068

	x	y	z
x	4.862	0.336	0.000
y	0.336	7.180	0.000
z	0.000	0.000	4.579

<r²>	91.140
(<r²>)^1/2	9.547

All results from a given calculation for CH3OOCH3 (dimethylperoxide)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)