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	hartrees
Energy at 0K	-214.778321
Energy at 298.15K
HF Energy	-214.778321
Nuclear repulsion energy	78.011180

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	3683	3683	35.43	86.55	0.18	0.31
2	A	3061	3061	26.87	70.81	0.51	0.67
3	A	2965	2965	55.18	129.87	0.09	0.17
4	A	1441	1441	2.26	4.17	0.74	0.85
5	A	1367	1367	31.55	3.10	0.54	0.70
6	A	1334	1334	3.20	2.04	0.41	0.58
7	A	1198	1198	4.67	3.83	0.53	0.70
8	A	1104	1104	130.35	4.92	0.11	0.20
9	A	1019	1019	72.61	1.02	0.19	0.32
10	A	921	921	183.88	4.38	0.40	0.57
11	A	512	512	26.85	1.13	0.47	0.64
12	A	389	389	100.08	2.11	0.72	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.517	0.047
F2	1.155	-0.311	-0.025
O3	-1.155	-0.225	-0.122
H4	0.063	1.022	1.032
H5	0.064	1.229	-0.795
H6	-1.306	-0.756	0.682

	C1	F2	O3	H4	H5	H6
C1		1.4188	1.3869	1.1089	1.1042	1.9336
F2	1.4188		2.3131	2.0210	2.0375	2.5981
O3	1.3869	2.3131		2.0916	2.0134	0.9750
H4	1.1089	2.0210	2.0916		1.8387	2.2716
H5	1.1042	2.0375	2.0134	1.8387		2.8278
H6	1.9336	2.5981	0.9750	2.2716	2.8278

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	H6	108.645	F2	C1	O3	111.052
F2	C1	H4	105.518	F2	C1	H5	107.059
O3	C1	H4	113.404	O3	C1	H5	107.306
H4	C1	H5	112.366

All results from a given calculation for CH₂FOH (fluoromethanol)

using model chemistry: PBEPBEultrafine/daug-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	1.603
2	F	-0.603
3	O	-0.695
4	H	-0.314
5	H	-0.291
6	H	0.300

	x	y	z	Total
	-0.918	0.844	1.418	1.888
CHELPG
AIM
ESP

	x	y	z
x	3.860	0.126	-0.041
y	0.126	3.508	-0.048
z	-0.041	-0.048	3.293

<r²>	43.732
(<r²>)^1/2	6.613

All results from a given calculation for CH2FOH (fluoromethanol)

using model chemistry: PBEPBEultrafine/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂FOH (fluoromethanol)