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	hartrees
Energy at 0K	-115.772249
Energy at 298.15K	-115.776370
HF Energy	-115.772249
Nuclear repulsion energy	40.292210

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'	3830	3702	25.25	71.93	0.26	0.41
2	A'	3102	2998	30.22	72.92	0.49	0.66
3	A'	2985	2886	63.34	155.35	0.04	0.09
4	A'	1511	1461	3.92	10.19	0.72	0.84
5	A'	1482	1433	3.89	3.31	0.44	0.61
6	A'	1375	1330	26.62	1.83	0.74	0.85
7	A'	1083	1046	0.85	5.42	0.40	0.57
8	A'	1046	1011	119.22	1.63	0.48	0.65
9	A"	3028	2927	67.79	71.33	0.75	0.86
10	A"	1496	1446	1.96	10.72	0.75	0.86
11	A"	1171	1132	0.60	3.71	0.75	0.86
12	A"	301	291	110.76	2.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.046	0.663	0.000
O2	-0.046	-0.757	0.000
H3	-1.088	0.979	0.000
H4	0.437	1.080	0.890
H5	0.437	1.080	-0.890
H6	0.865	-1.062	0.000

	C1	O2	H3	H4	H5	H6
C1		1.4203	1.0887	1.0951	1.0951	1.9509
O2	1.4203		2.0245	2.0979	2.0979	0.9606
H3	1.0887	2.0245		1.7686	1.7686	2.8245
H4	1.0951	2.0979	1.7686		1.7799	2.3588
H5	1.0951	2.0979	1.7686	1.7799		2.3588
H6	1.9509	0.9606	2.8245	2.3588	2.3588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	108.500	O2	C1	H3	106.844
O2	C1	H4	112.387	O2	C1	H5	112.387
H3	C1	H4	108.168	H3	C1	H5	108.168
H4	C1	H5	108.709

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

using model chemistry: B3LYPultrafine/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	-0.061
2	O	-0.350
3	H	0.097
4	H	0.056
5	H	0.056
6	H	0.200

	x	y	z	Total
	1.349	0.881	0.000	1.611
CHELPG
AIM
ESP

	x	y	z
x	2.789	-0.124	0.000
y	-0.124	3.016	0.000
z	0.000	0.000	2.552

<r²>	23.658
(<r²>)^1/2	4.864

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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