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	hartrees
Energy at 0K	-115.632297
Energy at 298.15K	-115.636445
HF Energy	-115.632297
Nuclear repulsion energy	40.421438

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'	3887	3730	29.48	72.84	0.27	0.42
2	A'	3139	3012	26.87	72.18	0.53	0.69
3	A'	3006	2885	61.75	153.60	0.05	0.09
4	A'	1505	1444	4.61	14.80	0.71	0.83
5	A'	1486	1426	5.54	6.96	0.67	0.81
6	A'	1368	1312	22.15	2.70	0.75	0.85
7	A'	1101	1056	24.77	7.98	0.45	0.62
8	A'	1063	1020	102.82	0.51	0.74	0.85
9	A"	3059	2936	65.49	72.81	0.75	0.86
10	A"	1487	1427	2.67	17.31	0.75	0.86
11	A"	1175	1128	0.17	6.20	0.75	0.86
12	A"	321	308	137.56	2.21	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.046	0.658	0.000
O2	-0.046	-0.753	0.000
H3	-1.089	0.978	0.000
H4	0.437	1.078	0.891
H5	0.437	1.078	-0.891
H6	0.863	-1.057	0.000

	C1	O2	H3	H4	H5	H6
C1		1.4111	1.0903	1.0974	1.0974	1.9413
O2	1.4111		2.0205	2.0930	2.0930	0.9592
H3	1.0903	2.0205		1.7699	1.7699	2.8198
H4	1.0974	2.0930	1.7699		1.7822	2.3524
H5	1.0974	2.0930	1.7699	1.7822		2.3524
H6	1.9413	0.9592	2.8198	2.3524	2.3524

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	108.469	O2	C1	H3	107.061
O2	C1	H4	112.504	O2	C1	H5	112.504
H3	C1	H4	107.998	H3	C1	H5	107.998
H4	C1	H5	108.582

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

using model chemistry: PBE1PBE/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	-0.201
2	O	-0.401
3	H	0.129
4	H	0.103
5	H	0.103
6	H	0.268

	x	y	z	Total
	1.503	1.018	0.000	1.815
CHELPG
AIM
ESP

	x	y	z
x	2.664	-0.111	0.000
y	-0.111	2.786	0.000
z	0.000	0.000	2.468

<r²>	23.550
(<r²>)^1/2	4.853

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

using model chemistry: PBE1PBE/TZVP

States and conformations

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