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	hartrees
Energy at 0K	-115.630627
Energy at 298.15K	-115.634710
HF Energy	-115.630627
Nuclear repulsion energy	40.027217

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'	3720	3679	23.67	83.53	0.18	0.31
2	A'	3044	3010	22.20	68.87	0.48	0.65
3	A'	2920	2887	67.08	186.67	0.03	0.05
4	A'	1456	1439	5.39	5.62	0.74	0.85
5	A'	1421	1405	2.77	1.54	0.16	0.28
6	A'	1329	1314	21.21	1.70	0.29	0.44
7	A'	1050	1039	2.11	5.75	0.22	0.35
8	A'	1009	998	113.02	0.78	0.35	0.52
9	A"	2967	2934	53.14	78.19	0.75	0.86
10	A"	1443	1426	2.80	5.53	0.75	0.86
11	A"	1128	1116	0.10	0.82	0.75	0.86
12	A"	289	286	99.22	0.88	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.047	0.667	0.000
O2	-0.047	-0.762	0.000
H3	-1.098	0.981	0.000
H4	0.440	1.086	0.898
H5	0.440	1.086	-0.898
H6	0.875	-1.063	0.000

	C1	O2	H3	H4	H5	H6
C1		1.4286	1.0969	1.1036	1.1036	1.9599
O2	1.4286		2.0352	2.1106	2.1106	0.9696
H3	1.0969	2.0352		1.7835	1.7835	2.8406
H4	1.1036	2.1106	1.7835		1.7958	2.3685
H5	1.1036	2.1106	1.7835	1.7958		2.3685
H6	1.9599	0.9696	2.8406	2.3685	2.3685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	108.088	O2	C1	H3	106.647
O2	C1	H4	112.283	O2	C1	H5	112.283
H3	C1	H4	108.285	H3	C1	H5	108.285
H4	C1	H5	108.890

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

using model chemistry: PBEPBEultrafine/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	-0.432
2	O	-0.381
3	H	0.255
4	H	0.209
5	H	0.209
6	H	0.140

	x	y	z	Total
	1.312	0.890	0.000	1.585
CHELPG
AIM
ESP

	x	y	z
x	3.235	-0.084	0.000
y	-0.084	3.716	0.000
z	0.000	0.000	3.167

<r²>	24.042
(<r²>)^1/2	4.903

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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