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	hartrees
Energy at 0K	-39.909309
Energy at 298.15K	-39.913904
Nuclear repulsion energy	48.121897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3754	3625	26.19
2	A	3123	3016	34.69
3	A	3097	2991	68.03
4	A	3022	2918	51.74
5	A	1510	1458	9.34
6	A	1458	1408	4.86
7	A	1447	1398	1.98
8	A	1374	1327	44.41
9	A	1193	1152	3.32
10	A	1160	1120	1.03
11	A	1041	1005	22.90
12	A	885	854	17.07
13	A	434	419	9.20
14	A	248	240	7.43
15	A	128	123	139.13

Atom	x (Å)	y (Å)	z (Å)
C1	1.138	-0.226	0.029
O2	-0.017	0.616	-0.036
O3	-1.167	-0.299	-0.084
H4	1.990	0.477	0.011
H5	1.156	-0.820	0.962
H6	1.189	-0.897	-0.848
H7	-1.692	0.056	0.661

	C1	O2	O3	H4	H5	H6	H7
C1		1.4309	2.3088	1.1042	1.1064	1.1051	2.9139
O2	1.4309		1.4696	2.0123	2.1054	2.0981	1.8985
O3	2.3088	1.4696		3.2517	2.6001	2.5476	0.9787
H4	1.1042	2.0123	3.2517		1.8116	1.8072	3.7625
H5	1.1064	2.1054	2.6001	1.8116		1.8119	2.9950
H6	1.1051	2.0981	2.5476	1.8072	1.8119		3.3892
H7	2.9139	1.8985	0.9787	3.7625	2.9950	3.3892

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	105.496	O2	C1	H4	104.336
O2	C1	H5	111.515	O2	C1	H6	110.994
O2	O3	H7	99.744	H4	C1	H5	110.068
H4	C1	H6	109.761	H5	C1	H6	110.028

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

using model chemistry: B3LYP/CEP-31G*

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	-0.403
2	O	-0.157
3	O	-0.385
4	H	0.203
5	H	0.173
6	H	0.187
7	H	0.382

	x	y	z	Total
	0.743	-0.427	1.432	1.669
CHELPG
AIM
ESP

	x	y	z
x	4.101	0.312	-0.233
y	0.312	2.650	0.119
z	-0.233	0.119	2.480

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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