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	hartrees
Energy at 0K	-190.787691
Energy at 298.15K	-190.792417
Nuclear repulsion energy	81.469777

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3754	3609	38.64
2	A	3148	3026	14.97
3	A	3101	2981	48.51
4	A	3020	2903	40.18
5	A	1483	1426	11.00
6	A	1428	1372	6.65
7	A	1420	1365	2.52
8	A	1374	1321	42.98
9	A	1202	1155	8.69
10	A	1156	1111	2.19
11	A	1075	1033	17.04
12	A	908	873	16.91
13	A	447	429	5.94
14	A	257	247	9.61
15	A	177	170	110.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.114	-0.222	0.023
O2	-0.020	0.605	-0.024
O3	-1.153	-0.274	-0.100
H4	1.967	0.471	0.030
H5	1.134	-0.843	0.935
H6	1.178	-0.872	-0.864
H7	-1.582	-0.072	0.747

	C1	O2	O3	H4	H5	H6	H7
C1		1.4049	2.2713	1.0988	1.1033	1.1014	2.7959
O2	1.4049		1.4359	1.9923	2.0851	2.0793	1.8688
O3	2.2713	1.4359		3.2103	2.5742	2.5246	0.9706
H4	1.0988	1.9923	3.2103		1.7992	1.7964	3.6611
H5	1.1033	2.0851	2.5742	1.7992		1.7996	2.8296
H6	1.1014	2.0793	2.5246	1.7964	1.7996		3.2939
H7	2.7959	1.8688	0.9706	3.6611	2.8296	3.2939

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	106.168	O2	C1	H4	104.795
O2	C1	H5	111.911	O2	C1	H6	111.547
O2	O3	H7	100.096	H4	C1	H5	109.582
H4	C1	H6	109.469	H5	C1	H6	109.423

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

using model chemistry: B1B95/cc-pVDZ

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	0.118
2	O	-0.229
3	O	-0.164
4	H	0.043
5	H	0.019
6	H	0.036
7	H	0.178

	x	y	z	Total
	0.583	-0.540	1.442	1.646
CHELPG
AIM
ESP

	x	y	z
x	4.068	0.255	-0.210
y	0.255	2.682	0.037
z	-0.210	0.037	2.686

<r²>	45.600
(<r²>)^1/2	6.753

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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