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	hartrees
Energy at 0K	-115.776759
Energy at 298.15K	-115.780865
HF Energy	-115.776759
Nuclear repulsion energy	40.264012

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'	3829	3704	31.04	77.59	0.19	0.32
2	A'	3108	3007	24.44	66.58	0.47	0.64
3	A'	2993	2896	63.26	174.54	0.03	0.05
4	A'	1509	1460	5.37	5.17	0.74	0.85
5	A'	1478	1430	3.20	1.15	0.17	0.29
6	A'	1366	1322	24.47	1.36	0.38	0.55
7	A'	1077	1042	1.18	5.03	0.23	0.37
8	A'	1041	1007	121.46	2.48	0.30	0.46
9	A"	3038	2939	53.53	68.59	0.75	0.86
10	A"	1498	1450	2.96	5.11	0.75	0.86
11	A"	1171	1133	0.43	0.91	0.75	0.86
12	A"	290	281	105.47	0.83	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.046	0.666	0.000
O2	-0.046	-0.757	0.000
H3	-1.088	0.979	0.000
H4	0.438	1.076	0.891
H5	0.438	1.076	-0.891
H6	0.862	-1.070	0.000

	C1	O2	H3	H4	H5	H6
C1		1.4227	1.0881	1.0942	1.0942	1.9592
O2	1.4227		2.0248	2.0953	2.0953	0.9607
H3	1.0881	2.0248		1.7703	1.7703	2.8290
H4	1.0942	2.0953	1.7703		1.7817	2.3625
H5	1.0942	2.0953	1.7703	1.7817		2.3625
H6	1.9592	0.9607	2.8290	2.3625	2.3625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	109.030	O2	C1	H3	106.738
O2	C1	H4	112.051	O2	C1	H5	112.051
H3	C1	H4	108.428	H3	C1	H5	108.428
H4	C1	H5	109.002

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

using model chemistry: B3LYPultrafine/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	-0.459
2	O	-0.423
3	H	0.270
4	H	0.234
5	H	0.234
6	H	0.143

	x	y	z	Total
	1.350	0.955	0.000	1.654
CHELPG
AIM
ESP

	x	y	z
x	3.090	-0.090	0.000
y	-0.090	3.525	0.000
z	0.000	0.000	3.002

<r²>	23.823
(<r²>)^1/2	4.881

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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