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	hartrees
Energy at 0K	-190.369448
Energy at 298.15K	-190.374218
HF Energy	-189.813209
Nuclear repulsion energy	80.891307

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3794	3640	33.53
2	A	3162	3033	20.97
3	A	3122	2996	51.38
4	A	3042	2919	38.95
5	A	1515	1454	9.90
6	A	1467	1407	4.24
7	A	1456	1397	4.75
8	A	1390	1333	46.87
9	A	1216	1167	7.52
10	A	1179	1131	3.47
11	A	1080	1036	21.73
12	A	871	835	11.17
13	A	458	439	5.58
14	A	267	256	5.42
15	A	192	184	115.73

Atom	x (Å)	y (Å)	z (Å)
C1	1.120	-0.227	0.023
O2	-0.018	0.616	-0.025
O3	-1.159	-0.280	-0.099
H4	1.983	0.462	0.038
H5	1.126	-0.853	0.937
H6	1.178	-0.877	-0.869
H7	-1.588	-0.061	0.744

	C1	O2	O3	H4	H5	H6	H7
C1		1.4172	2.2832	1.1037	1.1073	1.1055	2.8074
O2	1.4172		1.4519	2.0079	2.0952	2.0906	1.8746
O3	2.2832	1.4519		3.2308	2.5728	2.5317	0.9708
H4	1.1037	2.0079	3.2308		1.8086	1.8065	3.6772
H5	1.1073	2.0952	2.5728	1.8086		1.8062	2.8330
H6	1.1055	2.0906	2.5317	1.8065	1.8062		3.3039
H7	2.8074	1.8746	0.9708	3.6772	2.8330	3.3039

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	105.449	O2	C1	H4	104.906
O2	C1	H5	111.600	O2	C1	H6	111.334
O2	O3	H7	99.469	H4	C1	H5	109.767
H4	C1	H6	109.717	H5	C1	H6	109.425

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

using model chemistry: QCISD/cc-pVDZ

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	0.183
2	O	-0.301
3	O	-0.200
4	H	0.047
5	H	0.026
6	H	0.044
7	H	0.202

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: QCISD/cc-pVDZ

States and conformations

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