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	hartrees
Energy at 0K	-190.823207
Energy at 298.15K	-190.827918
Nuclear repulsion energy	81.389893

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3761	3620	19.63
2	A	3131	3014	21.64
3	A	3090	2974	57.28
4	A	3017	2905	44.27
5	A	1527	1470	9.93
6	A	1474	1419	7.67
7	A	1462	1407	0.83
8	A	1423	1370	47.85
9	A	1222	1176	4.83
10	A	1185	1141	1.63
11	A	1066	1026	19.32
12	A	904	870	18.61
13	A	452	435	7.48
14	A	261	251	11.01
15	A	160	154	144.32

Atom	x (Å)	y (Å)	z (Å)
C1	1.121	-0.222	0.026
O2	-0.019	0.603	-0.029
O3	-1.153	-0.281	-0.093
H4	1.964	0.474	0.023
H5	1.139	-0.826	0.940
H6	1.180	-0.874	-0.851
H7	-1.632	-0.020	0.705

	C1	O2	O3	H4	H5	H6	H7
C1		1.4081	2.2786	1.0927	1.0961	1.0945	2.8425
O2	1.4081		1.4396	1.9880	2.0785	2.0725	1.8783
O3	2.2786	1.4396		3.2098	2.5727	2.5242	0.9660
H4	1.0927	1.9880	3.2098		1.7919	1.7877	3.6931
H5	1.0961	2.0785	2.5727	1.7919		1.7924	2.8946
H6	1.0945	2.0725	2.5242	1.7877	1.7924		3.3249
H7	2.8425	1.8783	0.9660	3.6931	2.8946	3.3249

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	106.281	O2	C1	H4	104.591
O2	C1	H5	111.592	O2	C1	H6	111.193
O2	O3	H7	100.825	H4	C1	H5	109.894
H4	C1	H6	109.634	H5	C1	H6	109.814

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

using model chemistry: B3PW91/6-311G*

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	-0.404
2	O	-0.224
3	O	-0.421
4	H	0.222
5	H	0.198
6	H	0.219
7	H	0.412

	x	y	z	Total
	0.586	-0.452	1.555	1.722
CHELPG
AIM
ESP

	x	y	z
x	4.075	0.243	-0.203
y	0.243	2.745	0.047
z	-0.203	0.047	2.702

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/6-311G*

States and conformations

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