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	hartrees
Energy at 0K	-214.927682
Energy at 298.15K
HF Energy	-214.708135
Nuclear repulsion energy	79.030106

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	3824	3674	50.73	73.36	0.17	0.29
2	A	3159	3036	24.85	59.47	0.49	0.66
3	A	3069	2950	50.87	114.04	0.09	0.16
4	A	1546	1485	1.27	3.60	0.74	0.85
5	A	1450	1394	23.50	1.25	0.74	0.85
6	A	1402	1348	17.44	2.52	0.50	0.66
7	A	1272	1222	8.32	2.93	0.56	0.72
8	A	1138	1094	122.28	5.85	0.11	0.20
9	A	1071	1029	105.56	0.58	0.22	0.36
10	A	994	956	171.07	4.45	0.41	0.58
11	A	538	517	25.41	1.23	0.47	0.64
12	A	383	368	112.21	1.69	0.72	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.014	0.513	0.047
F2	1.135	-0.311	-0.025
O3	-1.143	-0.218	-0.120
H4	0.065	1.010	1.015
H5	0.074	1.218	-0.776
H6	-1.295	-0.757	0.663

	C1	F2	O3	H4	H5	H6
C1		1.3930	1.3787	1.0900	1.0855	1.9251
F2	1.3930		2.2822	1.9927	2.0075	2.5651
O3	1.3787	2.2822		2.0632	1.9936	0.9622
H4	1.0900	1.9927	2.0632		1.8035	2.2575
H5	1.0855	2.0075	1.9936	1.8035		2.8010
H6	1.9251	2.5651	0.9622	2.2575	2.8010

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	H6	109.351	F2	C1	O3	110.850
F2	C1	H4	106.104	F2	C1	H5	107.539
O3	C1	H4	112.860	O3	C1	H5	107.403
H4	C1	H5	111.995

All results from a given calculation for CH₂FOH (fluoromethanol)

using model chemistry: B2PLYP/aug-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	-0.003
2	F	-0.391
3	O	-0.398
4	H	0.291
5	H	0.322
6	H	0.180

	x	y	z	Total
	-0.810	0.904	1.461	1.900
CHELPG
AIM
ESP

	x	y	z
x	3.493	0.114	-0.038
y	0.114	3.216	-0.053
z	-0.038	-0.053	3.023

<r²>	42.824
(<r²>)^1/2	6.544

All results from a given calculation for CH2FOH (fluoromethanol)

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂FOH (fluoromethanol)