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	hartrees
Energy at 0K	-115.637616
Energy at 298.15K	-115.641732
HF Energy	-115.637616
Nuclear repulsion energy	40.434318

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'	3890	3740	35.68	73.69	0.18	0.31
2	A'	3131	3010	22.79	63.25	0.50	0.66
3	A'	3009	2893	62.15	175.87	0.02	0.05
4	A'	1504	1446	5.97	5.10	0.74	0.85
5	A'	1472	1415	2.58	1.18	0.19	0.31
6	A'	1371	1318	25.41	1.22	0.36	0.53
7	A'	1100	1058	29.36	6.73	0.25	0.40
8	A'	1061	1020	94.19	0.03	0.75	0.86
9	A"	3063	2945	50.86	65.87	0.75	0.86
10	A"	1492	1434	3.52	5.03	0.75	0.86
11	A"	1173	1127	0.35	0.82	0.75	0.86
12	A"	293	282	106.48	0.79	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	-1.089	0.976	0.000
H4	0.438	1.073	0.891
H5	0.438	1.073	-0.891
H6	0.861	-1.060	0.000

	C1	O2	H3	H4	H5	H6
C1		1.4121	1.0895	1.0956	1.0956	1.9438
O2	1.4121		2.0188	2.0889	2.0889	0.9579
H3	1.0895	2.0188		1.7706	1.7706	2.8189
H4	1.0956	2.0889	1.7706		1.7827	2.3501
H5	1.0956	2.0889	1.7706	1.7827		2.3501
H6	1.9438	0.9579	2.8189	2.3501	2.3501

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	108.689	O2	C1	H3	106.902
O2	C1	H4	112.198	O2	C1	H5	112.198
H3	C1	H4	108.245	H3	C1	H5	108.245
H4	C1	H5	108.891

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

using model chemistry: PBE1PBE/aug-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	-0.507
2	O	-0.400
3	H	0.280
4	H	0.241
5	H	0.241
6	H	0.146

	x	y	z	Total
	1.352	0.904	0.000	1.626
CHELPG
AIM
ESP

	x	y	z
x	3.049	-0.087	0.000
y	-0.087	3.455	0.000
z	0.000	0.000	2.964

<r²>	23.598
(<r²>)^1/2	4.858

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

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