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	hartrees
Energy at 0K	-115.775476
Energy at 298.15K	-115.779590
HF Energy	-115.775476
Nuclear repulsion energy	40.242588

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'	3808	3808	21.59	76.12	0.24	0.39
2	A'	3109	3109	30.48	70.27	0.50	0.66
3	A'	2985	2985	63.93	161.00	0.04	0.08
4	A'	1519	1519	3.41	10.09	0.73	0.85
5	A'	1482	1482	5.28	2.72	0.40	0.57
6	A'	1374	1374	22.66	2.13	0.75	0.85
7	A'	1077	1077	0.33	6.26	0.38	0.55
8	A'	1040	1040	120.63	1.49	0.42	0.59
9	A"	3032	3032	68.49	69.95	0.75	0.86
10	A"	1505	1505	1.53	11.37	0.75	0.86
11	A"	1169	1169	0.55	4.43	0.75	0.86
12	A"	299	299	109.77	2.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.047	0.665	0.000
O2	-0.047	-0.758	0.000
H3	-1.091	0.974	0.000
H4	0.439	1.077	0.893
H5	0.439	1.077	-0.893
H6	0.867	-1.060	0.000

	C1	O2	H3	H4	H5	H6
C1		1.4228	1.0895	1.0964	1.0964	1.9523
O2	1.4228		2.0227	2.0975	2.0975	0.9626
H3	1.0895	2.0227		1.7742	1.7742	2.8240
H4	1.0964	2.0975	1.7742		1.7851	2.3557
H5	1.0964	2.0975	1.7742	1.7851		2.3557
H6	1.9523	0.9626	2.8240	2.3557	2.3557

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	108.313	O2	C1	H3	106.489
O2	C1	H4	112.087	O2	C1	H5	112.087
H3	C1	H4	108.517	H3	C1	H5	108.517
H4	C1	H5	109.001

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

using model chemistry: TPSSh/Def2TZVPP

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	-0.027
2	O	-0.364
3	H	0.072
4	H	0.061
5	H	0.061
6	H	0.197

	x	y	z	Total
	1.355	0.905	0.000	1.629
CHELPG
AIM
ESP

	x	y	z
x	2.863	-0.112	0.000
y	-0.112	3.124	0.000
z	0.000	0.000	2.663

<r²>	23.667
(<r²>)^1/2	4.865

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

using model chemistry: TPSSh/Def2TZVPP

States and conformations

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