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	hartrees
Energy at 0K	-190.792098
Energy at 298.15K	-190.796842
HF Energy	-190.574922
Nuclear repulsion energy	81.081241

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3787	3633	37.57
2	A	3139	3012	16.44
3	A	3108	2982	42.56
4	A	3035	2912	37.70
5	A	1527	1465	9.15
6	A	1479	1419	5.86
7	A	1462	1402	1.61
8	A	1372	1316	50.48
9	A	1215	1166	5.79
10	A	1183	1135	2.55
11	A	1051	1009	19.30
12	A	877	842	15.51
13	A	448	430	6.47
14	A	255	244	7.38
15	A	189	181	111.27

Atom	x (Å)	y (Å)	z (Å)
C1	1.124	-0.220	0.023
O2	-0.023	0.601	-0.022
O3	-1.156	-0.272	-0.099
H4	1.964	0.470	0.035
H5	1.142	-0.839	0.922
H6	1.187	-0.859	-0.859
H7	-1.603	-0.084	0.734

	C1	O2	O3	H4	H5	H6	H7
C1		1.4119	2.2837	1.0877	1.0919	1.0906	2.8210
O2	1.4119		1.4323	1.9929	2.0794	2.0733	1.8798
O3	2.2837	1.4323		3.2101	2.5777	2.5322	0.9637
H4	1.0877	1.9929	3.2101		1.7826	1.7801	3.6767
H5	1.0919	2.0794	2.5777	1.7826		1.7820	2.8528
H6	1.0906	2.0733	2.5322	1.7801	1.7820		3.3047
H7	2.8210	1.8798	0.9637	3.6767	2.8528	3.3047

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	106.817	O2	C1	H4	105.007
O2	C1	H5	111.664	O2	C1	H6	111.246
O2	O3	H7	101.564	H4	C1	H5	109.740
H4	C1	H6	109.613	H5	C1	H6	109.476

All results from a given calculation for CH₃OOH (Methyl peroxide)

using model chemistry: B2PLYP/cc-pVTZ

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	C	-0.027
2	O	-0.203
3	O	-0.249
4	H	0.092
5	H	0.064
6	H	0.080
7	H	0.243

	x	y	z
x	4.517	0.224	-0.168
y	0.224	3.146	0.030
z	-0.168	0.030	3.085

<r²>	46.128
(<r²>)^1/2	6.792

All results from a given calculation for CH3OOH (Methyl peroxide)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for CH₃OOH (Methyl peroxide)