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	hartrees
Energy at 0K	-115.782057
Energy at 298.15K	-115.786168
HF Energy	-115.782057
Nuclear repulsion energy	40.234179

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'	3802	3802	25.11	79.98	0.19	0.32
2	A'	3109	3109	27.21	66.51	0.48	0.65
3	A'	2987	2987	65.85	176.89	0.03	0.05
4	A'	1519	1519	4.42	5.27	0.74	0.85
5	A'	1481	1481	4.23	1.05	0.17	0.28
6	A'	1370	1370	22.22	1.43	0.36	0.53
7	A'	1074	1074	0.57	5.48	0.22	0.36
8	A'	1035	1035	120.66	2.19	0.28	0.44
9	A"	3035	3035	59.57	70.37	0.75	0.86
10	A"	1509	1509	2.20	5.16	0.75	0.86
11	A"	1171	1171	0.55	1.00	0.75	0.86
12	A"	296	296	101.99	0.84	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.047	0.667	0.000
O2	-0.047	-0.758	0.000
H3	-1.091	0.975	0.000
H4	0.439	1.075	0.892
H5	0.439	1.075	-0.892
H6	0.866	-1.063	0.000

	C1	O2	H3	H4	H5	H6
C1		1.4243	1.0886	1.0951	1.0951	1.9557
O2	1.4243		2.0231	2.0957	2.0957	0.9623
H3	1.0886	2.0231		1.7738	1.7738	2.8254
H4	1.0951	2.0957	1.7738		1.7844	2.3561
H5	1.0951	2.0957	1.7738	1.7844		2.3561
H6	1.9557	0.9623	2.8254	2.3561	2.3561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	108.508	O2	C1	H3	106.469
O2	C1	H4	111.913	O2	C1	H5	111.913
H3	C1	H4	108.645	H3	C1	H5	108.645
H4	C1	H5	109.128

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

using model chemistry: TPSSh/aug-cc-pVQZ

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	-0.962
2	O	-0.499
3	H	0.427
4	H	0.374
5	H	0.374
6	H	0.285

	x	y	z	Total
	1.329	0.936	0.000	1.625
CHELPG
AIM
ESP

	x	y	z
x	3.096	-0.089	0.000
y	-0.089	3.547	0.000
z	0.000	0.000	3.016

<r²>	23.757
(<r²>)^1/2	4.874

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

using model chemistry: TPSSh/aug-cc-pVQZ

States and conformations

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