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	hartrees
Energy at 0K	-214.928739
Energy at 298.15K
HF Energy	-214.702583
Nuclear repulsion energy	79.229722

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	3841	3670	46.54	66.58	0.25	0.40
2	A	3153	3012	35.06	64.61	0.47	0.64
3	A	3066	2929	61.06	106.76	0.11	0.20
4	A	1553	1484	1.73	4.95	0.72	0.84
5	A	1466	1401	27.90	2.95	0.74	0.85
6	A	1414	1351	19.39	3.50	0.74	0.85
7	A	1284	1227	8.39	4.49	0.69	0.82
8	A	1148	1097	124.46	3.85	0.21	0.35
9	A	1080	1031	118.28	1.04	0.42	0.59
10	A	1021	976	136.59	3.05	0.55	0.71
11	A	545	521	28.00	1.73	0.58	0.73
12	A	391	374	113.36	3.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.016	0.509	0.047
F2	1.132	-0.310	-0.025
O3	-1.142	-0.217	-0.119
H4	0.066	1.010	1.013
H5	0.071	1.217	-0.773
H6	-1.284	-0.760	0.660

	C1	F2	O3	H4	H5	H6
C1		1.3860	1.3768	1.0896	1.0848	1.9177
F2	1.3860		2.2782	1.9892	2.0042	2.5517
O3	1.3768	2.2782		2.0606	1.9891	0.9610
H4	1.0896	1.9892	2.0606		1.7977	2.2540
H5	1.0848	2.0042	1.9891	1.7977		2.7933
H6	1.9177	2.5517	0.9610	2.2540	2.7933

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	H6	108.929	F2	C1	O3	111.096
F2	C1	H4	106.320	F2	C1	H5	107.795
O3	C1	H4	112.811	O3	C1	H5	107.214
H4	C1	H5	111.539

All results from a given calculation for CH₂FOH (fluoromethanol)

using model chemistry: B2PLYP=FULLultrafine/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	0.229
2	F	-0.243
3	O	-0.309
4	H	0.038
5	H	0.071
6	H	0.214

	x	y	z	Total
	-0.765	0.779	1.448	1.813
CHELPG
AIM
ESP

	x	y	z
x	2.892	0.167	-0.048
y	0.167	2.720	-0.115
z	-0.048	-0.115	2.591

<r²>	42.454
(<r²>)^1/2	6.516

All results from a given calculation for CH2FOH (fluoromethanol)

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

States and conformations

All results from a given calculation for CH₂FOH (fluoromethanol)