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	hartrees
Energy at 0K	-189.876569
Energy at 298.15K	-189.881408
HF Energy	-189.876569
Nuclear repulsion energy	82.862403

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4134	3756	72.31
2	A	3272	2973	28.16
3	A	3242	2946	55.42
4	A	3174	2884	44.30
5	A	1636	1487	10.20
6	A	1596	1450	6.17
7	A	1593	1447	8.20
8	A	1542	1401	51.82
9	A	1334	1212	4.19
10	A	1284	1167	3.74
11	A	1235	1122	27.60
12	A	1035	940	37.75
13	A	496	450	7.70
14	A	266	242	5.69
15	A	161	146	160.13

Atom	x (Å)	y (Å)	z (Å)
C1	1.117	-0.205	0.027
O2	-0.038	0.580	-0.033
O3	-1.125	-0.285	-0.081
H4	1.944	0.492	0.021
H5	1.140	-0.796	0.936
H6	1.182	-0.858	-0.835
H7	-1.666	0.030	0.625

	C1	O2	O3	H4	H5	H6	H7
C1		1.3982	2.2463	1.0815	1.0842	1.0832	2.8568
O2	1.3982		1.3907	1.9841	2.0542	2.0493	1.8406
O3	2.2463	1.3907		3.1674	2.5347	2.4938	0.9440
H4	1.0815	1.9841	3.1674		1.7730	1.7706	3.6893
H5	1.0842	2.0542	2.5347	1.7730		1.7725	2.9418
H6	1.0832	2.0493	2.4938	1.7706	1.7725		3.3218
H7	2.8568	1.8406	0.9440	3.6893	2.9418	3.3218

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	107.311	O2	C1	H4	105.582
O2	C1	H5	111.063	O2	C1	H6	110.720
O2	O3	H7	102.374	H4	C1	H5	109.903
H4	C1	H6	109.764	H5	C1	H6	109.735

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

using model chemistry: HF/TZVP

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	-0.028
2	O	-0.207
3	O	-0.295
4	H	0.088
5	H	0.067
6	H	0.084
7	H	0.290

	x	y	z	Total
	0.639	-0.406	1.429	1.617
CHELPG
AIM
ESP

	x	y	z
x	3.987	0.336	-0.147
y	0.336	2.840	0.037
z	-0.147	0.037	2.738

<r²>	44.886
(<r²>)^1/2	6.700

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

using model chemistry: HF/TZVP

States and conformations

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