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	hartrees
Energy at 0K	-47.567697
Energy at 298.15K
HF Energy	-47.567697
Nuclear repulsion energy	45.463174

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	3661	3567	18.56	93.85	0.30	0.46
2	A	3165	3084	32.38	68.38	0.51	0.68
3	A	3033	2956	68.49	110.90	0.13	0.23
4	A	1512	1474	2.91	9.01	0.75	0.86
5	A	1433	1397	30.77	8.86	0.75	0.86
6	A	1351	1317	11.26	8.44	0.74	0.85
7	A	1209	1178	5.78	9.95	0.71	0.83
8	A	1079	1052	91.79	6.53	0.23	0.37
9	A	1031	1005	149.90	2.21	0.75	0.86
10	A	913	890	165.31	6.61	0.37	0.54
11	A	504	491	99.07	3.01	0.63	0.77
12	A	400	389	131.38	6.93	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.541	0.050
F2	1.180	-0.318	-0.028
O3	-1.179	-0.225	-0.115
H4	0.070	1.030	1.030
H5	0.052	1.236	-0.789
H6	-1.314	-0.851	0.627

	C1	F2	O3	H4	H5	H6
C1		1.4614	1.4162	1.0976	1.0902	2.0002
F2	1.4614		2.3630	2.0416	2.0653	2.6336
O3	1.4162	2.3630		2.1085	2.0258	0.9806
H4	1.0976	2.0416	2.1085		1.8306	2.3701
H5	1.0902	2.0653	2.0258	1.8306		2.8685
H6	2.0002	2.6336	0.9806	2.3701	2.8685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	H6	111.849	F2	C1	O3	110.394
F2	C1	H4	104.948	F2	C1	H5	107.178
O3	C1	H4	113.423	O3	C1	H5	107.138
H4	C1	H5	113.599

All results from a given calculation for CH₂FOH (fluoromethanol)

using model chemistry: B3LYP/CEP-121G

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	-0.008
2	F	-0.269
3	O	-0.402
4	H	0.147
5	H	0.174
6	H	0.358

	x	y	z	Total
	-0.979	1.061	1.823	2.325
CHELPG
AIM
ESP

	x	y	z
x	2.736	0.192	-0.051
y	0.192	2.512	-0.188
z	-0.051	-0.188	2.306

<r²>	38.522
(<r²>)^1/2	6.207

All results from a given calculation for CH2FOH (fluoromethanol)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for CH₂FOH (fluoromethanol)