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	hartrees
Energy at 0K	-189.727994
Energy at 298.15K	-189.732379
Nuclear repulsion energy	79.208835

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3471	3320	7.30
2	A	3155	3018	15.56
3	A	3129	2994	43.66
4	A	3056	2924	22.76
5	A	1582	1514	9.06
6	A	1524	1458	7.12
7	A	1469	1405	0.40
8	A	1358	1300	51.92
9	A	1166	1115	4.79
10	A	1155	1105	1.85
11	A	1050	1004	10.43
12	A	913	874	14.26
13	A	403	386	16.95
14	A	232	222	5.66
15	A	27	26	160.66

Atom	x (Å)	y (Å)	z (Å)
C1	1.144	-0.229	0.020
O2	-0.013	0.647	-0.028
O3	-1.153	-0.350	-0.037
H4	2.000	0.448	0.001
H5	1.150	-0.825	0.937
H6	1.170	-0.890	-0.850
H7	-1.857	0.267	0.309

	C1	O2	O3	H4	H5	H6	H7
C1		1.4514	2.3008	1.0923	1.0928	1.0929	3.0553
O2	1.4514		1.5145	2.0227	2.1087	2.1063	1.9132
O3	2.3008	1.5145		3.2531	2.5455	2.5200	0.9978
H4	1.0923	2.0227	3.2531		1.7941	1.7900	3.8739
H5	1.0928	2.1087	2.5455	1.7941		1.7877	3.2601
H6	1.0929	2.1063	2.5200	1.7900	1.7877		3.4419
H7	3.0553	1.9132	0.9978	3.8739	3.2601	3.4419

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	101.729	O2	C1	H4	104.464
O2	C1	H5	111.173	O2	C1	H6	110.970
O2	O3	H7	97.048	H4	C1	H5	110.382
H4	C1	H6	109.999	H5	C1	H6	109.751

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

using model chemistry: B1B95/3-21G

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	-0.341
2	O	-0.309
3	O	-0.367
4	H	0.220
5	H	0.209
6	H	0.216
7	H	0.372

	x	y	z	Total
	0.261	0.030	0.714	0.761
CHELPG
AIM
ESP

	x	y	z
x	4.074	0.136	-0.197
y	0.136	2.484	0.103
z	-0.197	0.103	1.896

<r²>	47.020
(<r²>)^1/2	6.857

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

using model chemistry: B1B95/3-21G

States and conformations

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