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	hartrees
Energy at 0K	-213.534843
Energy at 298.15K
HF Energy	-213.425925
Nuclear repulsion energy	77.352402

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	3516	3516	4.92	89.79	0.32	0.48
2	A	3168	3168	47.92	75.05	0.41	0.58
3	A	3057	3057	81.51	86.08	0.20	0.33
4	A	1612	1612	2.93	14.87	0.73	0.84
5	A	1500	1500	37.44	10.05	0.74	0.85
6	A	1423	1423	15.07	10.88	0.75	0.86
7	A	1286	1286	8.15	11.96	0.73	0.84
8	A	1094	1094	15.79	6.05	0.40	0.57
9	A	1076	1076	180.25	2.86	0.65	0.79
10	A	1015	1015	98.66	3.51	0.18	0.30
11	A	529	529	78.15	2.75	0.67	0.80
12	A	383	383	116.16	8.67	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.022	0.519	0.051
F2	1.165	-0.314	-0.031
O3	-1.181	-0.212	-0.114
H4	0.074	1.037	1.014
H5	0.038	1.234	-0.767
H6	-1.272	-0.860	0.632

	C1	F2	O3	H4	H5	H6
C1		1.4165	1.4175	1.0947	1.0871	1.9782
F2	1.4165		2.3498	2.0266	2.0513	2.5839
O3	1.4175	2.3498		2.0995	2.0019	0.9923
H4	1.0947	2.0266	2.0995		1.7922	2.3572
H5	1.0871	2.0513	2.0019	1.7922		2.8395
H6	1.9782	2.5839	0.9923	2.3572	2.8395

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	H6	109.076	F2	C1	O3	112.026
F2	C1	H4	106.917	F2	C1	H5	109.337
O3	C1	H4	112.755	O3	C1	H5	105.364
H4	C1	H5	110.450

All results from a given calculation for CH₂FOH (fluoromethanol)

using model chemistry: B2PLYP/3-21G

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	0.172
2	F	-0.323
3	O	-0.577
4	H	0.168
5	H	0.205
6	H	0.355

	x	y	z	Total
	-0.544	0.647	1.596	1.807
CHELPG
AIM
ESP

	x	y	z
x	2.131	0.250	-0.047
y	0.250	2.060	-0.267
z	-0.047	-0.267	1.925

<r²>	43.967
(<r²>)^1/2	6.631

All results from a given calculation for CH2FOH (fluoromethanol)

using model chemistry: B2PLYP/3-21G

States and conformations

All results from a given calculation for CH₂FOH (fluoromethanol)