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	hartrees
Energy at 0K	-47.561733
Energy at 298.15K
HF Energy	-47.561733
Nuclear repulsion energy	45.351154

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	3699	3582	18.21	94.05	0.29	0.44
2	A	3211	3109	39.04	69.71	0.52	0.68
3	A	3077	2980	84.05	110.33	0.13	0.24
4	A	1509	1461	1.39	8.69	0.73	0.84
5	A	1423	1378	23.08	6.50	0.75	0.86
6	A	1347	1304	12.81	8.91	0.75	0.85
7	A	1205	1167	5.84	8.22	0.70	0.82
8	A	1078	1044	91.91	7.57	0.27	0.43
9	A	1027	994	149.02	2.65	0.75	0.86
10	A	914	885	154.39	7.94	0.35	0.52
11	A	499	483	91.86	3.98	0.64	0.78
12	A	398	385	144.11	8.20	0.73	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.540	0.050
F2	1.183	-0.318	-0.028
O3	-1.183	-0.223	-0.116
H4	0.072	1.031	1.036
H5	0.054	1.238	-0.793
H6	-1.323	-0.854	0.628

	C1	F2	O3	H4	H5	H6
C1		1.4620	1.4190	1.1037	1.0960	2.0077
F2	1.4620		2.3693	2.0461	2.0696	2.6451
O3	1.4190	2.3693		2.1157	2.0304	0.9849
H4	1.1037	2.0461	2.1157		1.8408	2.3805
H5	1.0960	2.0696	2.0304	1.8408		2.8791
H6	2.0077	2.6451	0.9849	2.3805	2.8791

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	H6	112.005	F2	C1	O3	110.643
F2	C1	H4	104.926	F2	C1	H5	107.141
O3	C1	H4	113.409	O3	C1	H5	106.969
H4	C1	H5	113.610

All results from a given calculation for CH₂FOH (fluoromethanol)

using model chemistry: B3LYP/CEP-31G

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	-0.155
2	F	-0.252
3	O	-0.360
4	H	0.192
5	H	0.223
6	H	0.352

	x	y	z	Total
	-0.987	1.169	1.884	2.427
CHELPG
AIM
ESP

	x	y	z
x	2.570	0.189	-0.040
y	0.189	2.254	-0.220
z	-0.040	-0.220	2.021

<r²>	38.595
(<r²>)^1/2	6.213

All results from a given calculation for CH2FOH (fluoromethanol)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for CH₂FOH (fluoromethanol)