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	hartrees
Energy at 0K	-230.096347
Energy at 298.15K	-230.103340
Nuclear repulsion energy	134.587395

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3176	3012	0.00
2	A_g	3058	2900	0.00
3	A_g	1556	1475	0.00
4	A_g	1484	1407	0.00
5	A_g	1296	1229	0.00
6	A_g	1124	1066	0.00
7	A_g	884	839	0.00
8	A_g	498	472	0.00
9	A_u	3127	2966	96.17
10	A_u	1495	1418	10.58
11	A_u	1195	1133	1.16
12	A_u	213	202	3.79
13	A_u	12	12	11.14
14	B_g	3127	2965	0.00
15	B_g	1495	1417	0.00
16	B_g	1201	1139	0.00
17	B_g	272	258	0.00
18	B_u	3176	3012	32.42
19	B_u	3055	2897	96.25
20	B_u	1548	1468	25.79
21	B_u	1474	1397	6.86
22	B_u	1195	1133	14.49
23	B_u	1107	1050	106.89
24	B_u	309	293	11.39

Atom	x (Å)	y (Å)	z (Å)
O1	-0.435	0.577	0.000
O2	0.435	-0.577	0.000
C3	0.435	1.678	0.000
C4	-0.435	-1.678	0.000
H5	-0.221	2.551	0.000
H6	1.067	1.689	0.896
H7	1.067	1.689	-0.896
H8	0.221	-2.551	0.000
H9	-1.067	-1.689	0.896
H10	-1.067	-1.689	-0.896

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.4453	1.4031	2.2548	1.9861	2.0720	2.0720	3.1965	2.5170	2.5170
O2	1.4453		2.2548	1.4031	3.1965	2.5170	2.5170	1.9861	2.0720	2.0720
C3	1.4031	2.2548		3.4665	1.0924	1.0960	1.0960	4.2347	3.7935	3.7935
C4	2.2548	1.4031	3.4665		4.2347	3.7935	3.7935	1.0924	1.0960	1.0960
H5	1.9861	3.1965	1.0924	4.2347		1.7898	1.7898	5.1220	4.4157	4.4157
H6	2.0720	2.5170	1.0960	3.7935	1.7898		1.7916	4.4157	3.9948	4.3781
H7	2.0720	2.5170	1.0960	3.7935	1.7898	1.7916		4.4157	4.3781	3.9948
H8	3.1965	1.9861	4.2347	1.0924	5.1220	4.4157	4.4157		1.7898	1.7898
H9	2.5170	2.0720	3.7935	1.0960	4.4157	3.9948	4.3781	1.7898		1.7916
H10	2.5170	2.0720	3.7935	1.0960	4.4157	4.3781	3.9948	1.7898	1.7916

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	104.657	O1	C3	H5	104.788
O1	C3	H6	111.421	O1	C3	H7	111.421
O2	O1	C3	104.657	O2	C4	H8	104.788
O2	C4	H9	111.421	O2	C4	H10	111.421
H5	C3	H6	109.737	H5	C3	H7	109.737
H6	C3	H7	109.631	H8	C4	H9	109.737
H8	C4	H10	109.737	H9	C4	H10	109.631

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)

using model chemistry: mPW1PW91/6-31G*

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	-0.285
2	O	-0.285
3	C	-0.245
4	C	-0.245
5	H	0.186
6	H	0.172
7	H	0.172
8	H	0.186
9	H	0.172
10	H	0.172

	x	y	z
x	4.109	0.166	0.000
y	0.166	6.309	0.000
z	0.000	0.000	3.869

<r²>	90.945
(<r²>)^1/2	9.537

All results from a given calculation for CH3OOCH3 (dimethylperoxide)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)