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	hartrees
Energy at 0K	-190.635286
Energy at 298.15K	-190.639981
HF Energy	-190.635286
Nuclear repulsion energy	80.304797

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3573	3514	12.47
2	A	3058	3007	18.91
3	A	3013	2963	53.15
4	A	2943	2895	45.31
5	A	1494	1469	10.33
6	A	1437	1414	4.78
7	A	1419	1395	1.29
8	A	1340	1318	40.82
9	A	1181	1161	4.47
10	A	1146	1127	1.27
11	A	1006	990	16.60
12	A	847	833	13.75
13	A	434	427	6.46
14	A	264	259	12.02
15	A	192	189	106.29

Atom	x (Å)	y (Å)	z (Å)
C1	1.124	-0.233	0.020
O2	-0.010	0.620	-0.018
O3	-1.178	-0.270	-0.106
H4	1.983	0.461	0.029
H5	1.146	-0.862	0.932
H6	1.182	-0.879	-0.876
H7	-1.558	-0.118	0.789

	C1	O2	O3	H4	H5	H6	H7
C1		1.4193	2.3062	1.1043	1.1083	1.1059	2.7926
O2	1.4193		1.4716	1.9996	2.1058	2.0983	1.8952
O3	2.3062	1.4716		3.2476	2.6137	2.5561	0.9841
H4	1.1043	1.9996	3.2476		1.8074	1.8045	3.6676
H5	1.1083	2.1058	2.6137	1.8074		1.8083	2.8084
H6	1.1059	2.0983	2.5561	1.8045	1.8083		3.2951
H7	2.7926	1.8952	0.9841	3.6676	2.8084	3.2951

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	105.819	O2	C1	H4	104.116
O2	C1	H5	112.256	O2	C1	H6	111.794
O2	O3	H7	99.093	H4	C1	H5	109.546
H4	C1	H6	109.465	H5	C1	H6	109.511

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.230
2	O	-0.260
3	O	-0.396
4	H	0.172
5	H	0.145
6	H	0.167
7	H	0.403

	x	y	z	Total
	0.689	-0.629	1.506	1.771
CHELPG
AIM
ESP

	x	y	z
x	4.145	0.270	-0.222
y	0.270	2.701	0.028
z	-0.222	0.028	2.776

<r²>	46.605
(<r²>)^1/2	6.827

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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