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	hartrees
Energy at 0K	-215.074340
Energy at 298.15K
HF Energy	-215.074340
Nuclear repulsion energy	78.849574

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	3779	3779	40.16	78.19	0.19	0.32
2	A	3120	3120	28.74	65.50	0.48	0.65
3	A	3029	3029	55.86	118.79	0.10	0.17
4	A	1533	1533	1.57	3.81	0.74	0.85
5	A	1436	1436	24.82	1.56	0.73	0.84
6	A	1394	1394	14.45	2.60	0.46	0.63
7	A	1257	1257	7.71	3.17	0.56	0.72
8	A	1123	1123	111.87	5.71	0.12	0.21
9	A	1055	1055	106.97	0.53	0.24	0.39
10	A	975	975	181.22	4.00	0.43	0.60
11	A	529	529	26.06	1.14	0.48	0.65
12	A	388	388	107.13	1.89	0.73	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.513	0.047
F2	1.139	-0.311	-0.024
O3	-1.145	-0.220	-0.121
H4	0.065	1.012	1.018
H5	0.071	1.218	-0.780
H6	-1.300	-0.754	0.668

	C1	F2	O3	H4	H5	H6
C1		1.3978	1.3800	1.0928	1.0879	1.9271
F2	1.3978		2.2878	1.9972	2.0118	2.5739
O3	1.3800	2.2878		2.0678	1.9952	0.9646
H4	1.0928	1.9972	2.0678		1.8101	2.2589
H5	1.0879	2.0118	1.9952	1.8101		2.8043
H6	1.9271	2.5739	0.9646	2.2589	2.8043

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	H6	109.275	F2	C1	O3	110.888
F2	C1	H4	105.973	F2	C1	H5	107.410
O3	C1	H4	112.970	O3	C1	H5	107.300
H4	C1	H5	112.204

All results from a given calculation for CH₂FOH (fluoromethanol)

using model chemistry: TPSSh/aug-cc-pVQZ

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	-0.215
2	F	-0.454
3	O	-0.485
4	H	0.398
5	H	0.450
6	H	0.307

	x	y	z	Total
	-0.835	0.866	1.436	1.873
CHELPG
AIM
ESP

	x	y	z
x	3.577	0.127	-0.040
y	0.127	3.286	-0.054
z	-0.040	-0.054	3.092

<r²>	42.872
(<r²>)^1/2	6.548

All results from a given calculation for CH2FOH (fluoromethanol)

using model chemistry: TPSSh/aug-cc-pVQZ

States and conformations

All results from a given calculation for CH₂FOH (fluoromethanol)