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	hartrees
Energy at 0K	-115.708581
Energy at 298.15K	-115.712708
HF Energy	-115.708581
Nuclear repulsion energy	39.510148

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'	3700	3557	5.70	89.43	0.29	0.45
2	A'	3170	3047	37.46	64.65	0.53	0.70
3	A'	3012	2895	70.26	138.42	0.04	0.08
4	A'	1516	1458	7.54	19.10	0.74	0.85
5	A'	1494	1437	1.40	6.97	0.75	0.86
6	A'	1338	1286	18.61	7.12	0.73	0.84
7	A'	1065	1024	19.93	7.54	0.51	0.67
8	A'	992	954	102.57	7.04	0.25	0.40
9	A"	3084	2965	92.22	58.90	0.75	0.86
10	A"	1509	1450	7.27	20.53	0.75	0.86
11	A"	1140	1096	0.25	10.51	0.75	0.86
12	A"	330	317	178.77	5.90	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.046	0.686	0.000
O2	-0.046	-0.773	0.000
H3	-1.098	0.984	0.000
H4	0.439	1.101	0.897
H5	0.439	1.101	-0.897
H6	0.869	-1.121	0.000

	C1	O2	H3	H4	H5	H6
C1		1.4594	1.0926	1.1012	1.1012	2.0260
O2	1.4594		2.0476	2.1338	2.1338	0.9793
H3	1.0926	2.0476		1.7830	1.7830	2.8809
H4	1.1012	2.1338	1.7830		1.7946	2.4350
H5	1.1012	2.1338	1.7830	1.7946		2.4350
H6	2.0260	0.9793	2.8809	2.4350	2.4350

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	110.819	O2	C1	H3	105.816
O2	C1	H4	112.135	O2	C1	H5	112.135
H3	C1	H4	108.729	H3	C1	H5	108.729
H4	C1	H5	109.151

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

using model chemistry: B3LYP/SDD

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	-0.445
2	O	-0.502
3	H	0.225
4	H	0.190
5	H	0.190
6	H	0.343

	x	y	z	Total
	1.744	1.346	0.000	2.203
CHELPG
AIM
ESP

	x	y	z
x	2.305	-0.190	0.000
y	-0.190	2.448	0.000
z	0.000	0.000	1.825

<r²>	24.193
(<r²>)^1/2	4.919

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

using model chemistry: B3LYP/SDD

States and conformations

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