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	hartrees
Energy at 0K	-115.578475
Energy at 298.15K	-115.582615
HF Energy	-115.578475
Nuclear repulsion energy	39.968955

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'	3669	3648	14.28	81.12	0.29	0.45
2	A'	3040	3023	29.63	83.51	0.52	0.68
3	A'	2891	2874	72.18	159.32	0.06	0.11
4	A'	1438	1430	3.79	18.29	0.70	0.83
5	A'	1417	1409	8.14	8.44	0.61	0.76
6	A'	1342	1334	23.30	1.88	0.74	0.85
7	A'	1069	1063	18.54	6.04	0.49	0.66
8	A'	1029	1023	93.35	0.66	0.48	0.65
9	A"	2936	2919	85.43	91.18	0.75	0.86
10	A"	1414	1406	1.66	19.18	0.75	0.86
11	A"	1118	1111	0.20	5.78	0.75	0.86
12	A"	337	335	106.57	4.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.047	0.658	0.000
O2	-0.047	-0.762	0.000
H3	-1.108	0.981	0.000
H4	0.438	1.103	0.903
H5	0.438	1.103	-0.903
H6	0.889	-1.041	0.000

	C1	O2	H3	H4	H5	H6
C1		1.4204	1.1087	1.1177	1.1177	1.9397
O2	1.4204		2.0404	2.1286	2.1286	0.9764
H3	1.1087	2.0404		1.7947	1.7947	2.8414
H4	1.1177	2.1286	1.7947		1.8062	2.3698
H5	1.1177	2.1286	1.7947	1.8062		2.3698
H6	1.9397	0.9764	2.8414	2.3698	2.3698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	106.587	O2	C1	H3	106.918
O2	C1	H4	113.466	O2	C1	H5	113.466
H3	C1	H4	107.431	H3	C1	H5	107.431
H4	C1	H5	107.803

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	0.035
2	O	-0.254
3	H	0.044
4	H	0.018
5	H	0.018
6	H	0.139

	x	y	z	Total
	1.302	0.694	0.000	1.476
CHELPG
AIM
ESP

	x	y	z
x	2.557	-0.151	0.000
y	-0.151	2.768	0.000
z	0.000	0.000	2.267

<r²>	23.768
(<r²>)^1/2	4.875

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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