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	hartrees
Energy at 0K	-115.773575
Energy at 298.15K	-115.777687
HF Energy	-115.773575
Nuclear repulsion energy	40.203390

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3797	3665	24.26	80.19	0.19	0.32
2	A'	3110	3001	26.78	66.62	0.49	0.65
3	A'	2989	2885	65.24	176.45	0.03	0.05
4	A'	1518	1465	4.47	5.36	0.74	0.85
5	A'	1479	1427	4.17	1.15	0.15	0.27
6	A'	1369	1322	22.25	1.42	0.39	0.56
7	A'	1073	1035	0.53	5.61	0.22	0.36
8	A'	1034	998	120.29	2.16	0.28	0.44
9	A"	3037	2932	58.85	70.87	0.75	0.86
10	A"	1507	1455	2.19	5.26	0.75	0.86
11	A"	1168	1128	0.50	1.02	0.75	0.86
12	A"	296	286	101.92	0.89	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.047	0.667	0.000
O2	-0.047	-0.758	0.000
H3	-1.092	0.976	0.000
H4	0.439	1.076	0.893
H5	0.439	1.076	-0.893
H6	0.867	-1.063	0.000

	C1	O2	H3	H4	H5	H6
C1		1.4255	1.0894	1.0958	1.0958	1.9570
O2	1.4255		2.0243	2.0970	2.0970	0.9632
H3	1.0894	2.0243		1.7752	1.7752	2.8272
H4	1.0958	2.0970	1.7752		1.7860	2.3571
H5	1.0958	2.0970	1.7752	1.7860		2.3571
H6	1.9570	0.9632	2.8272	2.3571	2.3571

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	108.467	O2	C1	H3	106.443
O2	C1	H4	111.887	O2	C1	H5	111.887
H3	C1	H4	108.664	H3	C1	H5	108.664
H4	C1	H5	109.169

All results from a given calculation for CH₃OH (Methyl alcohol)

using model chemistry: TPSSh/aug-cc-pVTZ

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	-0.156
2	O	-0.424
3	H	0.179
4	H	0.129
5	H	0.129
6	H	0.142

	x	y	z	Total
	1.331	0.937	0.000	1.628
CHELPG
AIM
ESP

	x	y	z
x	3.099	-0.090	0.000
y	-0.090	3.549	0.000
z	0.000	0.000	3.010

<r²>	23.783
(<r²>)^1/2	4.877

All results from a given calculation for CH3OH (Methyl alcohol)

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃OH (Methyl alcohol)