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	hartrees
Energy at 0K	-227.113575
Energy at 298.15K	-227.120247
Nuclear repulsion energy	130.978634

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3466	3067	0.00
2	A_g	3261	2886	0.00
3	A_g	1673	1480	0.00
4	A_g	1575	1393	0.00
5	A_g	1361	1204	0.00
6	A_g	1233	1091	0.00
7	A_g	986	872	0.00
8	A_g	498	440	0.00
9	A_u	3412	3019	15.21
10	A_u	1629	1442	7.60
11	A_u	1171	1036	0.61
12	A_u	173	153	1.69
13	A_u	18	16	6.09
14	B_g	3411	3019	0.00
15	B_g	1629	1442	0.00
16	B_g	1175	1040	0.00
17	B_g	215	190	0.00
18	B_u	3466	3067	3.36
19	B_u	3260	2885	17.99
20	B_u	1668	1476	17.19
21	B_u	1554	1375	11.93
22	B_u	1201	1063	1.87
23	B_u	1117	989	11.99
24	B_u	309	273	4.18

Atom	x (Å)	y (Å)	z (Å)
O1	-0.463	0.573	0.000
O2	0.463	-0.573	0.000
C3	0.463	1.716	0.000
C4	-0.463	-1.716	0.000
H5	-0.174	2.619	0.000
H6	1.111	1.729	0.901
H7	1.111	1.729	-0.901
H8	0.174	-2.619	0.000
H9	-1.111	-1.729	0.901
H10	-1.111	-1.729	-0.901

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.4743	1.4715	2.2892	2.0658	2.1508	2.1508	3.2550	2.5554	2.5554
O2	1.4743		2.2892	1.4715	3.2550	2.5554	2.5554	2.0658	2.1508	2.1508
C3	1.4715	2.2892		3.5550	1.1053	1.1098	1.1098	4.3444	3.8931	3.8931
C4	2.2892	1.4715	3.5550		4.3444	3.8931	3.8931	1.1053	1.1098	1.1098
H5	2.0658	3.2550	1.1053	4.3444		1.8045	1.8045	5.2490	4.5375	4.5375
H6	2.1508	2.5554	1.1098	3.8931	1.8045		1.8029	4.5375	4.1095	4.4876
H7	2.1508	2.5554	1.1098	3.8931	1.8045	1.8029		4.5375	4.4876	4.1095
H8	3.2550	2.0658	4.3444	1.1053	5.2490	4.5375	4.5375		1.8045	1.8045
H9	2.5554	2.1508	3.8931	1.1098	4.5375	4.1095	4.4876	1.8045		1.8029
H10	2.5554	2.1508	3.8931	1.1098	4.5375	4.4876	4.1095	1.8045	1.8029

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	101.997	O1	C3	H5	105.709
O1	C3	H6	112.100	O1	C3	H7	112.100
O2	O1	C3	101.997	O2	C4	H8	105.709
O2	C4	H9	112.100	O2	C4	H10	112.100
H5	C3	H6	109.101	H5	C3	H7	109.101
H6	C3	H7	108.635	H8	C4	H9	109.101
H8	C4	H10	109.101	H9	C4	H10	108.635

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)

using model chemistry: B3PW91/STO-3G

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	-0.114
2	O	-0.114
3	C	-0.146
4	C	-0.146
5	H	0.092
6	H	0.084
7	H	0.084
8	H	0.092
9	H	0.084
10	H	0.084

	x	y	z
x	2.168	0.231	0.000
y	0.231	4.171	0.000
z	0.000	0.000	1.728

<r²>	93.950
(<r²>)^1/2	9.693

All results from a given calculation for CH3OOCH3 (dimethylperoxide)

using model chemistry: B3PW91/STO-3G

States and conformations

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)