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	hartrees
Energy at 0K	-115.743025
Energy at 298.15K	-115.747155
HF Energy	-115.743025
Nuclear repulsion energy	40.044951

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'	3782	3659	21.63	79.47	0.20	0.33
2	A'	3123	3021	29.94	66.80	0.51	0.67
3	A'	2993	2895	69.78	174.89	0.03	0.05
4	A'	1496	1447	4.02	5.78	0.74	0.85
5	A'	1458	1410	5.33	1.34	0.20	0.34
6	A'	1365	1320	22.99	1.34	0.47	0.64
7	A'	1068	1033	0.59	6.05	0.24	0.38
8	A'	1036	1002	114.75	1.93	0.26	0.41
9	A"	3049	2950	64.61	72.94	0.75	0.86
10	A"	1484	1435	1.97	5.58	0.75	0.86
11	A"	1157	1119	0.37	1.08	0.75	0.86
12	A"	314	304	102.96	1.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.047	0.669	0.000
O2	-0.047	-0.761	0.000
H3	-1.099	0.976	0.000
H4	0.442	1.080	0.899
H5	0.442	1.080	-0.899
H6	0.871	-1.065	0.000

	C1	O2	H3	H4	H5	H6
C1		1.4296	1.0962	1.1028	1.1028	1.9617
O2	1.4296		2.0304	2.1059	2.1059	0.9670
H3	1.0962	2.0304		1.7873	1.7873	2.8366
H4	1.1028	2.1059	1.7873		1.7983	2.3648
H5	1.1028	2.1059	1.7873	1.7983		2.3648
H6	1.9617	0.9670	2.8366	2.3648	2.3648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	108.332	O2	C1	H3	106.256
O2	C1	H4	111.878	O2	C1	H5	111.878
H3	C1	H4	108.732	H3	C1	H5	108.732
H4	C1	H5	109.238

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

using model chemistry: TPSSh/aug-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	0.888
2	O	-0.442
3	H	-0.229
4	H	-0.164
5	H	-0.164
6	H	0.111

	x	y	z	Total
	1.326	0.955	0.000	1.634
CHELPG
AIM
ESP

	x	y	z
x	3.102	-0.092	0.000
y	-0.092	3.543	0.000
z	0.000	0.000	3.003

<r²>	23.934
(<r²>)^1/2	4.892

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

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

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