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	hartrees
Energy at 0K	-115.042909
Energy at 298.15K	-115.047117
HF Energy	-115.042909
Nuclear repulsion energy	39.642874

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'	3558	3379	1.22	90.51	0.31	0.47
2	A'	3156	2997	26.09	71.14	0.51	0.67
3	A'	3014	2862	49.09	112.99	0.07	0.14
4	A'	1589	1509	4.82	25.79	0.74	0.85
5	A'	1530	1453	1.85	9.64	0.64	0.78
6	A'	1405	1334	22.92	6.67	0.75	0.86
7	A'	1093	1038	13.27	6.68	0.52	0.68
8	A'	1017	965	85.88	2.40	0.34	0.51
9	A"	3056	2902	83.84	66.46	0.75	0.86
10	A"	1572	1492	4.40	27.67	0.75	0.86
11	A"	1163	1105	0.07	10.61	0.75	0.86
12	A"	385	365	150.86	7.00	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	-1.097	0.974	0.000
H4	0.429	1.112	0.891
H5	0.429	1.112	-0.891
H6	0.897	-1.070	0.000

	C1	O2	H3	H4	H5	H6
C1		1.4495	1.0911	1.0997	1.0997	1.9850
O2	1.4495		2.0381	2.1386	2.1386	0.9893
H3	1.0911	2.0381		1.7718	1.7718	2.8550
H4	1.0997	2.1386	1.7718		1.7812	2.4028
H5	1.0997	2.1386	1.7718	1.7812		2.4028
H6	1.9850	0.9893	2.8550	2.4028	2.4028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	107.453	O2	C1	H3	105.815
O2	C1	H4	113.344	O2	C1	H5	113.344
H3	C1	H4	107.948	H3	C1	H5	107.948
H4	C1	H5	108.170

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

using model chemistry: mPW1PW91/3-21G*

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	-0.391
2	O	-0.570
3	H	0.233
4	H	0.190
5	H	0.190
6	H	0.349

	x	y	z	Total
	1.567	1.081	0.000	1.904
CHELPG
AIM
ESP

	x	y	z
x	2.213	-0.207	0.000
y	-0.207	2.374	0.000
z	0.000	0.000	1.781

<r²>	23.939
(<r²>)^1/2	4.893

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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