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	hartrees
Energy at 0K	-114.939636
Energy at 298.15K	-114.943848
HF Energy	-114.939636
Nuclear repulsion energy	39.629465

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'	3547	3407	1.15	90.20	0.31	0.47
2	A'	3149	3024	25.46	70.85	0.51	0.67
3	A'	3007	2888	48.69	112.64	0.07	0.14
4	A'	1584	1522	4.81	25.99	0.74	0.85
5	A'	1525	1465	1.74	9.83	0.65	0.79
6	A'	1403	1348	23.06	6.73	0.75	0.86
7	A'	1092	1049	11.16	6.82	0.51	0.67
8	A'	1019	978	88.00	2.13	0.34	0.51
9	A"	3049	2928	82.60	66.06	0.75	0.86
10	A"	1566	1504	4.48	27.90	0.75	0.86
11	A"	1160	1114	0.08	10.55	0.75	0.86
12	A"	385	370	150.43	7.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.047	0.676	0.000
O2	-0.047	-0.773	0.000
H3	-1.098	0.974	0.000
H4	0.429	1.113	0.891
H5	0.429	1.113	-0.891
H6	0.899	-1.069	0.000

	C1	O2	H3	H4	H5	H6
C1		1.4489	1.0926	1.1012	1.1012	1.9842
O2	1.4489		2.0389	2.1401	2.1401	0.9906
H3	1.0926	2.0389		1.7735	1.7735	2.8564
H4	1.1012	2.1401	1.7735		1.7830	2.4034
H5	1.1012	2.1401	1.7735	1.7830		2.4034
H6	1.9842	0.9906	2.8564	2.4034	2.4034

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	107.356	O2	C1	H3	105.839
O2	C1	H4	113.415	O2	C1	H5	113.415
H3	C1	H4	107.888	H3	C1	H5	107.888
H4	C1	H5	108.112

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

using model chemistry: PBE1PBE/3-21G

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	-0.395
2	O	-0.568
3	H	0.234
4	H	0.190
5	H	0.190
6	H	0.349

	x	y	z	Total
	1.563	1.069	0.000	1.894
CHELPG
AIM
ESP

	x	y	z
x	2.225	-0.209	0.000
y	-0.209	2.382	0.000
z	0.000	0.000	1.787

<r²>	23.968
(<r²>)^1/2	4.896

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

using model chemistry: PBE1PBE/3-21G

States and conformations

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