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	hartrees
Energy at 0K	-215.064465
Energy at 298.15K
HF Energy	-215.064465
Nuclear repulsion energy	78.865536

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	3785	3785	37.12	75.12	0.24	0.38
2	A	3121	3121	34.48	67.07	0.48	0.65
3	A	3028	3028	61.20	112.11	0.11	0.20
4	A	1534	1534	2.13	4.69	0.73	0.84
5	A	1441	1441	28.08	3.08	0.75	0.86
6	A	1397	1397	15.46	3.43	0.72	0.84
7	A	1259	1259	7.15	4.78	0.68	0.81
8	A	1127	1127	114.42	4.34	0.19	0.32
9	A	1057	1057	111.51	0.85	0.46	0.63
10	A	986	986	168.27	3.38	0.54	0.70
11	A	531	531	28.02	1.70	0.58	0.74
12	A	390	390	110.09	2.98	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	0.513	0.047
F2	1.138	-0.311	-0.025
O3	-1.145	-0.219	-0.120
H4	0.065	1.012	1.019
H5	0.070	1.219	-0.780
H6	-1.296	-0.757	0.666

	C1	F2	O3	H4	H5	H6
C1		1.3965	1.3802	1.0939	1.0888	1.9258
F2	1.3965		2.2876	1.9974	2.0125	2.5696
O3	1.3802	2.2876		2.0686	1.9951	0.9648
H4	1.0939	1.9974	2.0686		1.8106	2.2596
H5	1.0888	2.0125	1.9951	1.8106		2.8039
H6	1.9258	2.5696	0.9648	2.2596	2.8039

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	H6	109.132	F2	C1	O3	110.949
F2	C1	H4	106.012	F2	C1	H5	107.506
O3	C1	H4	112.951	O3	C1	H5	107.233
H4	C1	H5	112.103

All results from a given calculation for CH₂FOH (fluoromethanol)

using model chemistry: TPSSh/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	0.217
2	F	-0.235
3	O	-0.317
4	H	0.057
5	H	0.068
6	H	0.210

	x	y	z	Total
	-0.823	0.801	1.453	1.852
CHELPG
AIM
ESP

	x	y	z
x	3.123	0.158	-0.049
y	0.158	2.894	-0.097
z	-0.049	-0.097	2.746

<r²>	42.746
(<r²>)^1/2	6.538

All results from a given calculation for CH2FOH (fluoromethanol)

using model chemistry: TPSSh/Def2TZVPP

States and conformations

All results from a given calculation for CH₂FOH (fluoromethanol)