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	hartrees
Energy at 0K	-230.088639
Energy at 298.15K	-230.095635
Nuclear repulsion energy	134.562240

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3168	3034	0.00
2	A_g	3044	2916	0.00
3	A_g	1491	1428	0.00
4	A_g	1425	1365	0.00
5	A_g	1269	1216	0.00
6	A_g	1098	1052	0.00
7	A_g	870	833	0.00
8	A_g	488	468	0.00
9	A_u	3121	2990	77.49
10	A_u	1432	1372	15.74
11	A_u	1160	1112	1.82
12	A_u	201	192	2.77
13	A_u	43	41	10.70
14	B_g	3121	2990	0.00
15	B_g	1431	1371	0.00
16	B_g	1165	1116	0.00
17	B_g	253	243	0.00
18	B_u	3168	3035	24.96
19	B_u	3041	2913	103.75
20	B_u	1483	1421	25.02
21	B_u	1415	1356	3.18
22	B_u	1163	1114	23.25
23	B_u	1088	1042	99.41
24	B_u	302	289	11.36

Atom	x (Å)	y (Å)	z (Å)
O1	-0.434	0.576	0.000
O2	0.434	-0.576	0.000
C3	0.434	1.679	0.000
C4	-0.434	-1.679	0.000
H5	-0.223	2.554	0.000
H6	1.064	1.686	0.899
H7	1.064	1.686	-0.899
H8	0.223	-2.554	0.000
H9	-1.064	-1.686	0.899
H10	-1.064	-1.686	-0.899

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.4428	1.4043	2.2549	1.9891	2.0708	2.0708	3.1979	2.5146	2.5146
O2	1.4428		2.2549	1.4043	3.1979	2.5146	2.5146	1.9891	2.0708	2.0708
C3	1.4043	2.2549		3.4687	1.0944	1.0978	1.0978	4.2380	3.7922	3.7922
C4	2.2549	1.4043	3.4687		4.2380	3.7922	3.7922	1.0944	1.0978	1.0978
H5	1.9891	3.1979	1.0944	4.2380		1.7940	1.7940	5.1269	4.4152	4.4152
H6	2.0708	2.5146	1.0978	3.7922	1.7940		1.7983	4.4152	3.9883	4.3750
H7	2.0708	2.5146	1.0978	3.7922	1.7940	1.7983		4.4152	4.3750	3.9883
H8	3.1979	1.9891	4.2380	1.0944	5.1269	4.4152	4.4152		1.7940	1.7940
H9	2.5146	2.0708	3.7922	1.0978	4.4152	3.9883	4.3750	1.7940		1.7983
H10	2.5146	2.0708	3.7922	1.0978	4.4152	4.3750	3.9883	1.7940	1.7983

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	104.738	O1	C3	H5	104.829
O1	C3	H6	111.115	O1	C3	H7	111.115
O2	O1	C3	104.738	O2	C4	H8	104.829
O2	C4	H9	111.115	O2	C4	H10	111.115
H5	C3	H6	109.843	H5	C3	H7	109.843
H6	C3	H7	109.979	H8	C4	H9	109.843
H8	C4	H10	109.843	H9	C4	H10	109.979

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)

using model chemistry: B1B95/aug-cc-pVDZ

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	-0.390
2	O	-0.390
3	C	1.077
4	C	1.077
5	H	-0.293
6	H	-0.197
7	H	-0.197
8	H	-0.293
9	H	-0.197
10	H	-0.197

	x	y	z
x	5.389	0.349	0.000
y	0.349	7.698	0.000
z	0.000	0.000	5.042

<r²>	91.398
(<r²>)^1/2	9.560

All results from a given calculation for CH3OOCH3 (dimethylperoxide)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)