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	hartrees
Energy at 0K	-189.834199
Energy at 298.15K	-189.839139
Nuclear repulsion energy	82.786233

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4134	3764	63.43
2	A	3281	2988	26.68
3	A	3252	2961	51.29
4	A	3175	2891	48.11
5	A	1604	1461	12.61
6	A	1572	1431	8.97
7	A	1564	1424	10.65
8	A	1543	1405	42.58
9	A	1321	1203	6.83
10	A	1262	1149	3.87
11	A	1222	1113	23.99
12	A	1025	933	33.65
13	A	499	455	5.66
14	A	266	243	12.61
15	A	229	209	124.19

Atom	x (Å)	y (Å)	z (Å)
C1	1.114	-0.212	0.020
O2	-0.038	0.586	-0.015
O3	-1.133	-0.262	-0.101
H4	1.950	0.484	0.039
H5	1.130	-0.836	0.914
H6	1.173	-0.838	-0.870
H7	-1.566	-0.133	0.730

	C1	O2	O3	H4	H5	H6	H7
C1		1.4024	2.2512	1.0880	1.0907	1.0892	2.7735
O2	1.4024		1.3872	1.9918	2.0617	2.0554	1.8454
O3	2.2512	1.3872		3.1752	2.5458	2.4981	0.9456
H4	1.0880	1.9918	3.1752		1.7837	1.7829	3.6356
H5	1.0907	2.0617	2.5458	1.7837		1.7843	2.7913
H6	1.0892	2.0554	2.4981	1.7829	1.7843		3.2487
H7	2.7735	1.8454	0.9456	3.6356	2.7913	3.2487

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	107.607	O2	C1	H4	105.522
O2	C1	H5	110.961	O2	C1	H6	110.532
O2	O3	H7	102.925	H4	C1	H5	109.913
H4	C1	H6	109.958	H5	C1	H6	109.876

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

using model chemistry: HF/aug-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	0.929
2	O	-0.526
3	O	-0.235
4	H	-0.162
5	H	-0.096
6	H	-0.087
7	H	0.177

	x	y	z	Total
	0.788	-0.709	1.496	1.833
CHELPG
AIM
ESP

	x	y	z
x	4.505	0.275	-0.106
y	0.275	3.307	-0.003
z	-0.106	-0.003	3.180

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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