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	hartrees
Energy at 0K	-115.608038
Energy at 298.15K	-115.612232
HF Energy	-115.608038
Nuclear repulsion energy	40.472538

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'	3858	3698	12.15	72.54	0.32	0.48
2	A'	3144	3014	35.89	74.32	0.53	0.70
3	A'	3002	2877	69.83	134.96	0.06	0.12
4	A'	1529	1466	4.22	15.98	0.72	0.84
5	A'	1502	1439	5.04	7.16	0.69	0.82
6	A'	1402	1344	31.84	2.64	0.74	0.85
7	A'	1114	1068	35.11	6.55	0.47	0.64
8	A'	1085	1040	94.11	0.79	0.67	0.80
9	A"	3051	2924	87.50	76.18	0.75	0.86
10	A"	1512	1449	3.47	16.32	0.75	0.86
11	A"	1185	1135	0.39	5.46	0.75	0.86
12	A"	359	344	147.83	3.20	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.046	0.656	0.000
O2	-0.046	-0.751	0.000
H3	-1.090	0.973	0.000
H4	0.437	1.079	0.892
H5	0.437	1.079	-0.892
H6	0.864	-1.053	0.000

	C1	O2	H3	H4	H5	H6
C1		1.4072	1.0908	1.0989	1.0989	1.9364
O2	1.4072		2.0159	2.0924	2.0924	0.9590
H3	1.0908	2.0159		1.7713	1.7713	2.8150
H4	1.0989	2.0924	1.7713		1.7837	2.3501
H5	1.0989	2.0924	1.7713	1.7837		2.3501
H6	1.9364	0.9590	2.8150	2.3501	2.3501

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	108.350	O2	C1	H3	106.926
O2	C1	H4	112.627	O2	C1	H5	112.627
H3	C1	H4	107.978	H3	C1	H5	107.978
H4	C1	H5	108.499

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

using model chemistry: PBE1PBE/6-311G*

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	-0.440
2	O	-0.568
3	H	0.226
4	H	0.196
5	H	0.196
6	H	0.390

	x	y	z	Total
	1.551	0.924	0.000	1.805
CHELPG
AIM
ESP

	x	y	z
x	2.455	-0.138	0.000
y	-0.138	2.574	0.000
z	0.000	0.000	2.182

<r²>	23.420
(<r²>)^1/2	4.839

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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