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	hartrees
Energy at 0K	-115.604311
Energy at 298.15K	-115.608483
HF Energy	-115.493935
Nuclear repulsion energy	40.214778

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'	3827	3665	23.10	73.55	0.29	0.45
2	A'	3146	3013	32.97	79.00	0.55	0.71
3	A'	3007	2880	63.11	146.69	0.05	0.10
4	A'	1505	1442	3.66	16.48	0.72	0.84
5	A'	1484	1421	8.70	6.02	0.61	0.76
6	A'	1393	1334	26.84	2.06	0.75	0.85
7	A'	1100	1054	13.62	7.18	0.45	0.62
8	A'	1073	1027	100.26	0.46	0.72	0.84
9	A"	3060	2930	81.40	79.69	0.75	0.86
10	A"	1488	1425	1.73	16.90	0.75	0.86
11	A"	1170	1120	0.91	5.11	0.75	0.86
12	A"	341	327	112.17	3.51	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.047	0.658	0.000
O2	-0.047	-0.758	0.000
H3	-1.098	0.980	0.000
H4	0.439	1.089	0.896
H5	0.439	1.089	-0.896
H6	0.876	-1.042	0.000

	C1	O2	H3	H4	H5	H6
C1		1.4160	1.0992	1.1067	1.1067	1.9342
O2	1.4160		2.0307	2.1096	2.1096	0.9655
H3	1.0992	2.0307		1.7824	1.7824	2.8253
H4	1.1067	2.1096	1.7824		1.7924	2.3527
H5	1.1067	2.1096	1.7824	1.7924		2.3527
H6	1.9342	0.9655	2.8253	2.3527	2.3527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	107.101	O2	C1	H3	107.006
O2	C1	H4	112.920	O2	C1	H5	112.920
H3	C1	H4	107.803	H3	C1	H5	107.803
H4	C1	H5	108.150

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

using model chemistry: B2PLYP/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	0.091
2	O	-0.295
3	H	0.037
4	H	0.012
5	H	0.012
6	H	0.143

	x	y	z	Total
	1.355	0.826	0.000	1.587
CHELPG
AIM
ESP

	x	y	z
x	2.454	-0.152	0.001
y	-0.152	2.618	0.002
z	0.001	0.002	2.165

<r²>	23.593
(<r²>)^1/2	4.857

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

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

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