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	hartrees
Energy at 0K	-230.113567
Energy at 298.15K	-230.120605
Nuclear repulsion energy	134.381331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3171	3018	0.00
2	A_g	3050	2903	0.00
3	A_g	1527	1454	0.00
4	A_g	1461	1391	0.00
5	A_g	1281	1219	0.00
6	A_g	1108	1054	0.00
7	A_g	874	832	0.00
8	A_g	495	472	0.00
9	A_u	3125	2975	80.10
10	A_u	1470	1399	16.00
11	A_u	1181	1124	1.67
12	A_u	210	200	4.16
13	A_u	42	40	12.91
14	B_g	3125	2974	0.00
15	B_g	1469	1398	0.00
16	B_g	1185	1128	0.00
17	B_g	266	253	0.00
18	B_u	3171	3018	24.97
19	B_u	3047	2900	102.43
20	B_u	1520	1447	27.21
21	B_u	1452	1382	2.39
22	B_u	1180	1123	16.12
23	B_u	1093	1040	107.20
24	B_u	308	293	12.94

Atom	x (Å)	y (Å)	z (Å)
O1	-0.434	0.578	0.000
O2	0.434	-0.578	0.000
C3	0.434	1.684	0.000
C4	-0.434	-1.684	0.000
H5	-0.225	2.554	0.000
H6	1.063	1.694	0.897
H7	1.063	1.694	-0.897
H8	0.225	-2.554	0.000
H9	-1.063	-1.694	0.897
H10	-1.063	-1.694	-0.897

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.4466	1.4062	2.2620	1.9869	2.0714	2.0714	3.2009	2.5222	2.5222
O2	1.4466		2.2620	1.4062	3.2009	2.5222	2.5222	1.9869	2.0714	2.0714
C3	1.4062	2.2620		3.4779	1.0918	1.0951	1.0951	4.2430	3.8019	3.8019
C4	2.2620	1.4062	3.4779		4.2430	3.8019	3.8019	1.0918	1.0951	1.0951
H5	1.9869	3.2009	1.0918	4.2430		1.7895	1.7895	5.1278	4.4216	4.4216
H6	2.0714	2.5222	1.0951	3.8019	1.7895		1.7939	4.4216	3.9992	4.3831
H7	2.0714	2.5222	1.0951	3.8019	1.7895	1.7939		4.4216	4.3831	3.9992
H8	3.2009	1.9869	4.2430	1.0918	5.1278	4.4216	4.4216		1.7895	1.7895
H9	2.5222	2.0714	3.8019	1.0951	4.4216	3.9992	4.3831	1.7895		1.7939
H10	2.5222	2.0714	3.8019	1.0951	4.4216	4.3831	3.9992	1.7895	1.7939

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	104.911	O1	C3	H5	104.678
O1	C3	H6	111.205	O1	C3	H7	111.205
O2	O1	C3	104.911	O2	C4	H8	104.678
O2	C4	H9	111.205	O2	C4	H10	111.205
H5	C3	H6	109.825	H5	C3	H7	109.825
H6	C3	H7	109.979	H8	C4	H9	109.825
H8	C4	H10	109.825	H9	C4	H10	109.979

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)

using model chemistry: mPW1PW91/6-31+G**

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	-0.191
2	O	-0.191
3	C	-0.304
4	C	-0.304
5	H	0.169
6	H	0.163
7	H	0.163
8	H	0.169
9	H	0.163
10	H	0.163

	x	y	z
x	4.799	0.198	0.000
y	0.198	6.889	0.000
z	0.000	0.000	4.529

<r²>	91.581
(<r²>)^1/2	9.570

All results from a given calculation for CH3OOCH3 (dimethylperoxide)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)