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	hartrees
Energy at 0K	-214.916629
Energy at 298.15K
HF Energy	-214.702530
Nuclear repulsion energy	79.173156

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	3836	3680	46.31	66.70	0.25	0.40
2	A	3152	3024	35.49	64.06	0.49	0.66
3	A	3061	2936	60.96	107.97	0.11	0.20
4	A	1550	1487	1.75	4.97	0.72	0.84
5	A	1464	1405	28.47	2.97	0.74	0.85
6	A	1412	1355	19.15	3.48	0.74	0.85
7	A	1281	1229	8.26	4.54	0.69	0.82
8	A	1145	1099	123.01	3.91	0.21	0.35
9	A	1079	1035	118.11	1.02	0.43	0.60
10	A	1020	978	137.60	3.08	0.55	0.71
11	A	544	522	28.09	1.73	0.58	0.73
12	A	390	374	113.11	3.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.016	0.509	0.047
F2	1.133	-0.310	-0.025
O3	-1.143	-0.217	-0.119
H4	0.066	1.011	1.014
H5	0.071	1.219	-0.774
H6	-1.284	-0.761	0.661

	C1	F2	O3	H4	H5	H6
C1		1.3868	1.3780	1.0907	1.0859	1.9186
F2	1.3868		2.2798	1.9907	2.0058	2.5522
O3	1.3780	2.2798		2.0625	1.9909	0.9615
H4	1.0907	1.9907	2.0625		1.7997	2.2554
H5	1.0859	2.0058	1.9909	1.7997		2.7952
H6	1.9186	2.5522	0.9615	2.2554	2.7952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	H6	108.881	F2	C1	O3	111.086
F2	C1	H4	106.320	F2	C1	H5	107.806
O3	C1	H4	112.805	O3	C1	H5	107.210
H4	C1	H5	111.548

All results from a given calculation for CH₂FOH (fluoromethanol)

using model chemistry: B2PLYP/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	0.230
2	F	-0.244
3	O	-0.309
4	H	0.038
5	H	0.071
6	H	0.214

	x	y	z	Total
	-0.762	0.780	1.447	1.812
CHELPG
AIM
ESP

	x	y	z
x	2.897	0.167	-0.047
y	0.167	2.725	-0.116
z	-0.047	-0.116	2.595

<r²>	42.500
(<r²>)^1/2	6.519

All results from a given calculation for CH2FOH (fluoromethanol)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for CH₂FOH (fluoromethanol)