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	hartrees
Energy at 0K	-115.625636
Energy at 298.15K	-115.629736
HF Energy	-115.625636
Nuclear repulsion energy	40.073074

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'	3724	3698	18.27	75.88	0.25	0.40
2	A'	3036	3015	28.31	74.24	0.49	0.66
3	A'	2910	2890	67.43	163.84	0.04	0.08
4	A'	1459	1449	3.78	11.39	0.72	0.83
5	A'	1427	1417	3.50	4.30	0.43	0.60
6	A'	1340	1331	23.32	1.73	0.72	0.84
7	A'	1058	1050	2.29	5.95	0.40	0.57
8	A'	1016	1009	111.50	0.44	0.72	0.84
9	A"	2954	2933	68.69	77.61	0.75	0.86
10	A"	1440	1430	1.84	11.87	0.75	0.86
11	A"	1129	1121	0.19	4.08	0.75	0.86
12	A"	300	298	105.28	2.57	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.047	0.664	0.000
O2	-0.047	-0.761	0.000
H3	-1.098	0.979	0.000
H4	0.437	1.091	0.897
H5	0.437	1.091	-0.897
H6	0.878	-1.052	0.000

	C1	O2	H3	H4	H5	H6
C1		1.4250	1.0976	1.1049	1.1049	1.9494
O2	1.4250		2.0333	2.1137	2.1137	0.9693
H3	1.0976	2.0333		1.7814	1.7814	2.8340
H4	1.1049	2.1137	1.7814		1.7938	2.3645
H5	1.1049	2.1137	1.7814	1.7938		2.3645
H6	1.9494	0.9693	2.8340	2.3645	2.3645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	107.485	O2	C1	H3	106.702
O2	C1	H4	112.725	O2	C1	H5	112.725
H3	C1	H4	107.966	H3	C1	H5	107.966
H4	C1	H5	108.537

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

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	-0.092
2	O	-0.318
3	H	0.100
4	H	0.057
5	H	0.057
6	H	0.196

	x	y	z	Total
	1.312	0.800	0.000	1.537
CHELPG
AIM
ESP

	x	y	z
x	2.891	-0.120	0.000
y	-0.120	3.143	0.000
z	0.000	0.000	2.653

<r²>	23.841
(<r²>)^1/2	4.883

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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