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	hartrees
Energy at 0K	-189.118368
Energy at 298.15K	-189.122795
HF Energy	-188.758243
Nuclear repulsion energy	78.330630

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3444	3294	1.67
2	A	3128	2992	19.09
3	A	3116	2980	40.09
4	A	3047	2914	17.08
5	A	1602	1532	5.46
6	A	1554	1487	3.42
7	A	1492	1427	1.60
8	A	1366	1306	54.43
9	A	1174	1123	15.35
10	A	1170	1119	0.19
11	A	1029	985	12.40
12	A	875	837	7.27
13	A	405	387	18.62
14	A	223	214	6.30
15	A	62	59	166.13

Atom	x (Å)	y (Å)	z (Å)
C1	1.161	-0.232	-0.000
O2	-0.012	0.656	0.000
O3	-1.165	-0.361	0.000
H4	2.022	0.447	-0.000
H5	1.170	-0.860	0.898
H6	1.169	-0.861	-0.898
H7	-1.910	0.304	-0.001

	C1	O2	O3	H4	H5	H6	H7
C1		1.4714	2.3295	1.0965	1.0961	1.0961	3.1170
O2	1.4714		1.5374	2.0452	2.1221	2.1221	1.9298
O3	2.3295	1.5374		3.2879	2.5505	2.5502	0.9986
H4	1.0965	2.0452	3.2879		1.8009	1.8009	3.9344
H5	1.0961	2.1221	2.5505	1.8009		1.7953	3.4125
H6	1.0961	2.1221	2.5502	1.8009	1.7953		3.4119
H7	3.1170	1.9298	0.9986	3.9344	3.4125	3.4119

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	101.445	O2	C1	H4	104.637
O2	C1	H5	110.637	O2	C1	H6	110.635
O2	O3	H7	96.792	H4	C1	H5	110.434
H4	C1	H6	110.437	H5	C1	H6	109.958

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

using model chemistry: CCD/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	-0.254
2	O	-0.373
3	O	-0.413
4	H	0.211
5	H	0.212
6	H	0.212
7	H	0.406

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: CCD/3-21G*

States and conformations

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