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	hartrees
Energy at 0K	-215.070761
Energy at 298.15K
HF Energy	-215.070761
Nuclear repulsion energy	78.982550

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	3815	3673	44.53	73.55	0.24	0.39
2	A	3119	3002	32.86	67.09	0.47	0.64
3	A	3030	2917	59.99	110.73	0.12	0.21
4	A	1529	1472	1.94	4.73	0.73	0.84
5	A	1445	1391	26.40	3.10	0.75	0.86
6	A	1397	1345	19.66	3.52	0.73	0.84
7	A	1264	1217	7.99	4.86	0.68	0.81
8	A	1133	1091	120.74	3.90	0.20	0.33
9	A	1065	1025	104.80	0.90	0.45	0.62
10	A	989	952	170.35	3.40	0.54	0.70
11	A	537	517	27.43	1.68	0.58	0.74
12	A	387	372	115.77	2.82	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	0.511	0.047
F2	1.137	-0.310	-0.025
O3	-1.144	-0.218	-0.120
H4	0.065	1.012	1.017
H5	0.072	1.220	-0.776
H6	-1.300	-0.760	0.660

	C1	F2	O3	H4	H5	H6
C1		1.3941	1.3772	1.0931	1.0882	1.9275
F2	1.3941		2.2846	1.9958	2.0108	2.5708
O3	1.3772	2.2846		2.0652	1.9944	0.9624
H4	1.0931	1.9958	2.0652		1.8050	2.2652
H5	1.0882	2.0108	1.9944	1.8050		2.8048
H6	1.9275	2.5708	0.9624	2.2652	2.8048

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	H6	109.668	F2	C1	O3	111.052
F2	C1	H4	106.096	F2	C1	H5	107.569
O3	C1	H4	112.938	O3	C1	H5	107.412
H4	C1	H5	111.687

All results from a given calculation for CH₂FOH (fluoromethanol)

using model chemistry: B3LYP/Def2TZVPP

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	0.171
2	F	-0.251
3	O	-0.315
4	H	0.092
5	H	0.105
6	H	0.198

	x	y	z	Total
	-0.835	0.812	1.469	1.875
CHELPG
AIM
ESP

	x	y	z
x	3.081	0.155	-0.049
y	0.155	2.875	-0.097
z	-0.049	-0.097	2.732

<r²>	42.759
(<r²>)^1/2	6.539

All results from a given calculation for CH2FOH (fluoromethanol)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for CH₂FOH (fluoromethanol)