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	hartrees
Energy at 0K	-227.101443
Energy at 298.15K	-227.108111
Nuclear repulsion energy	131.520255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3486	3078	0.00
2	A_g	3282	2898	0.00
3	A_g	1675	1479	0.00
4	A_g	1578	1393	0.00
5	A_g	1369	1209	0.00
6	A_g	1250	1104	0.00
7	A_g	994	878	0.00
8	A_g	497	439	0.00
9	A_u	3435	3033	12.42
10	A_u	1631	1440	7.72
11	A_u	1174	1037	0.80
12	A_u	166	147	1.63
13	A_u	24	21	6.34
14	B_g	3435	3033	0.00
15	B_g	1631	1440	0.00
16	B_g	1179	1041	0.00
17	B_g	209	184	0.00
18	B_u	3485	3078	2.88
19	B_u	3281	2897	15.21
20	B_u	1671	1475	16.94
21	B_u	1557	1375	11.41
22	B_u	1205	1064	2.23
23	B_u	1130	998	12.00
24	B_u	306	270	4.30

Atom	x (Å)	y (Å)	z (Å)
O1	-0.462	0.570	0.000
O2	0.462	-0.570	0.000
C3	0.462	1.708	0.000
C4	-0.462	-1.708	0.000
H5	-0.173	2.610	0.000
H6	1.107	1.720	0.899
H7	1.107	1.720	-0.899
H8	0.173	-2.610	0.000
H9	-1.107	-1.720	0.899
H10	-1.107	-1.720	-0.899

	O1	O2	C3	C4	H5	H6	H7	H8	H9	H10
O1		1.4665	1.4657	2.2780	2.0605	2.1429	2.1429	3.2426	2.5431	2.5431
O2	1.4665		2.2780	1.4657	3.2426	2.5431	2.5431	2.0605	2.1429	2.1429
C3	1.4657	2.2780		3.5390	1.1029	1.1072	1.1072	4.3279	3.8756	3.8756
C4	2.2780	1.4657	3.5390		4.3279	3.8756	3.8756	1.1029	1.1072	1.1072
H5	2.0605	3.2426	1.1029	4.3279		1.8004	1.8004	5.2316	4.5197	4.5197
H6	2.1429	2.5431	1.1072	3.8756	1.8004		1.7987	4.5197	4.0906	4.4686
H7	2.1429	2.5431	1.1072	3.8756	1.8004	1.7987		4.5197	4.4686	4.0906
H8	3.2426	2.0605	4.3279	1.1029	5.2316	4.5197	4.5197		1.8004	1.8004
H9	2.5431	2.1429	3.8756	1.1072	4.5197	4.0906	4.4686	1.8004		1.7987
H10	2.5431	2.1429	3.8756	1.1072	4.5197	4.4686	4.0906	1.8004	1.7987

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	101.954	O1	C3	H5	105.816
O1	C3	H6	112.043	O1	C3	H7	112.043
O2	O1	C3	101.954	O2	C4	H8	105.816
O2	C4	H9	112.043	O2	C4	H10	112.043
H5	C3	H6	109.104	H5	C3	H7	109.104
H6	C3	H7	108.640	H8	C4	H9	109.104
H8	C4	H10	109.104	H9	C4	H10	108.640

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)

using model chemistry: B1B95/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	-0.119
2	O	-0.119
3	C	-0.140
4	C	-0.140
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	2.155	0.214	0.000
y	0.214	4.131	0.000
z	0.000	0.000	1.729

<r²>	93.266
(<r²>)^1/2	9.657

All results from a given calculation for CH3OOCH3 (dimethylperoxide)

using model chemistry: B1B95/STO-3G

States and conformations

All results from a given calculation for CH₃OOCH₃ (dimethylperoxide)