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	hartrees
Energy at 0K	-115.736071
Energy at 298.15K	-115.740219
HF Energy	-115.736071
Nuclear repulsion energy	40.426115

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'	3893	3714	28.33	72.69	0.27	0.42
2	A'	3145	3001	27.38	71.13	0.53	0.69
3	A'	3014	2875	61.59	150.77	0.05	0.09
4	A'	1511	1441	4.58	14.63	0.71	0.83
5	A'	1491	1422	5.59	6.64	0.67	0.80
6	A'	1371	1308	21.94	2.84	0.74	0.85
7	A'	1097	1047	14.83	8.20	0.45	0.62
8	A'	1064	1015	112.65	0.39	0.70	0.82
9	A"	3067	2926	65.80	71.49	0.75	0.86
10	A"	1494	1425	2.60	16.91	0.75	0.86
11	A"	1179	1125	0.20	6.19	0.75	0.86
12	A"	321	306	137.06	2.20	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.046	0.659	0.000
O2	-0.046	-0.753	0.000
H3	-1.088	0.976	0.000
H4	0.437	1.077	0.890
H5	0.437	1.077	-0.890
H6	0.863	-1.057	0.000

	C1	O2	H3	H4	H5	H6
C1		1.4124	1.0887	1.0958	1.0958	1.9418
O2	1.4124		2.0191	2.0919	2.0919	0.9582
H3	1.0887	2.0191		1.7684	1.7684	2.8174
H4	1.0958	2.0919	1.7684		1.7807	2.3510
H5	1.0958	2.0919	1.7684	1.7807		2.3510
H6	1.9418	0.9582	2.8174	2.3510	2.3510

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	108.467	O2	C1	H3	106.950
O2	C1	H4	112.417	O2	C1	H5	112.417
H3	C1	H4	108.094	H3	C1	H5	108.094
H4	C1	H5	108.684

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

using model chemistry: mPW1PW91/TZVP

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	-0.189
2	O	-0.408
3	H	0.127
4	H	0.101
5	H	0.101
6	H	0.269

	x	y	z	Total
	1.504	1.031	0.000	1.823
CHELPG
AIM
ESP

	x	y	z
x	2.645	-0.112	0.000
y	-0.112	2.774	0.000
z	0.000	0.000	2.447

<r²>	23.522
(<r²>)^1/2	4.850

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

using model chemistry: mPW1PW91/TZVP

States and conformations

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