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	hartrees
Energy at 0K	-189.771219
Energy at 298.15K	-189.775871
Nuclear repulsion energy	80.805356

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4034	3630	66.90
2	A	3357	3021	28.35
3	A	3342	3008	58.55
4	A	3240	2916	48.62
5	A	1659	1493	9.65
6	A	1624	1462	9.35
7	A	1592	1433	2.19
8	A	1510	1359	61.73
9	A	1288	1159	4.89
10	A	1269	1142	0.94
11	A	1159	1043	39.74
12	A	959	863	36.23
13	A	447	402	18.91
14	A	230	207	13.32
15	A	125	113	250.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.158	-0.206	0.000
O2	-0.034	0.598	-0.000
O3	-1.141	-0.332	-0.000
H4	1.974	0.501	-0.001
H5	1.189	-0.821	0.888
H6	1.188	-0.823	-0.886
H7	-1.902	0.248	0.002

	C1	O2	O3	H4	H5	H6	H7
C1		1.4375	2.3027	1.0794	1.0803	1.0802	3.0941
O2	1.4375		1.4457	2.0099	2.0726	2.0726	1.9013
O3	2.3027	1.4457		3.2244	2.5411	2.5396	0.9567
H4	1.0794	2.0099	3.2244		1.7760	1.7760	3.8846
H5	1.0803	2.0726	2.5411	1.7760		1.7734	3.3887
H6	1.0802	2.0726	2.5396	1.7760	1.7734		3.3891
H7	3.0941	1.9013	0.9567	3.8846	3.3887	3.3891

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	106.009	O2	C1	H4	105.096
O2	C1	H5	110.009	O2	C1	H6	110.005
O2	O3	H7	102.729	H4	C1	H5	110.641
H4	C1	H6	110.638	H5	C1	H6	110.335

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

using model chemistry: HF/LANL2DZ

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	-0.272
2	O	-0.298
3	O	-0.439
4	H	0.191
5	H	0.200
6	H	0.200
7	H	0.418

	x	y	z	Total
	0.517	0.022	0.007	0.517
CHELPG
AIM
ESP

	x	y	z
x	4.106	0.439	-0.001
y	0.439	2.596	0.001
z	-0.001	0.001	1.833

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/LANL2DZ

States and conformations

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