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	hartrees
Energy at 0K	-188.311276
Energy at 298.15K	-188.315620
Nuclear repulsion energy	78.952749

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3632	3241	30.48
2	A	3443	3072	1.38
3	A	3388	3023	9.09
4	A	3240	2891	7.92
5	A	1668	1488	5.85
6	A	1627	1452	3.34
7	A	1564	1396	8.22
8	A	1532	1367	11.17
9	A	1277	1139	1.91
10	A	1181	1054	1.28
11	A	1166	1040	0.34
12	A	1017	908	4.03
13	A	438	391	5.54
14	A	195	174	3.63
15	A	68	61	68.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.160	-0.206	-0.000
O2	-0.053	0.639	-0.000
O3	-1.132	-0.371	0.000
H4	2.016	0.495	-0.000
H5	1.216	-0.851	0.903
H6	1.215	-0.852	-0.903
H7	-1.925	0.300	0.000

	C1	O2	O3	H4	H5	H6	H7
C1		1.4785	2.2978	1.1063	1.1109	1.1109	3.1262
O2	1.4785		1.4774	2.0740	2.1553	2.1553	1.9020
O3	2.2978	1.4774		3.2646	2.5606	2.5605	1.0388
H4	1.1063	2.0740	3.2646		1.8077	1.8077	3.9454
H5	1.1109	2.1553	2.5606	1.8077		1.8053	3.4646
H6	1.1109	2.1553	2.5605	1.8077	1.8053		3.4646
H7	3.1262	1.9020	1.0388	3.9454	3.4646	3.4646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	102.043	O2	C1	H4	105.816
O2	C1	H5	111.897	O2	C1	H6	111.897
O2	O3	H7	96.659	H4	C1	H5	109.233
H4	C1	H6	109.233	H5	C1	H6	108.686

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

using model chemistry: B3LYP/STO-3G

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	-0.133
2	O	-0.120
3	O	-0.168
4	H	0.088
5	H	0.080
6	H	0.080
7	H	0.171

	x	y	z	Total
	0.090	0.108	0.000	0.141
CHELPG
AIM
ESP

	x	y	z
x	2.938	-0.052	-0.000
y	-0.052	1.464	-0.000
z	-0.000	-0.000	0.902

<r²>	46.838
(<r²>)^1/2	6.844

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

using model chemistry: B3LYP/STO-3G

States and conformations

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