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	hartrees
Energy at 0K	-214.781765
Energy at 298.15K
HF Energy	-214.781765
Nuclear repulsion energy	79.048550

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	3857	3857	50.62	73.56	0.19	0.31
2	A	3152	3152	27.23	62.89	0.50	0.67
3	A	3058	3058	55.78	120.81	0.09	0.16
4	A	1501	1501	2.15	3.72	0.74	0.85
5	A	1422	1422	34.35	1.93	0.68	0.81
6	A	1388	1388	10.01	2.23	0.44	0.61
7	A	1253	1253	5.34	3.44	0.56	0.71
8	A	1167	1167	154.01	4.13	0.13	0.22
9	A	1064	1064	97.30	1.45	0.15	0.26
10	A	1009	1009	143.91	3.73	0.45	0.62
11	A	540	540	27.78	1.07	0.48	0.65
12	A	385	385	111.24	1.66	0.73	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.511	0.047
F2	1.134	-0.310	-0.025
O3	-1.141	-0.218	-0.120
H4	0.068	1.015	1.024
H5	0.073	1.225	-0.782
H6	-1.286	-0.764	0.661

	C1	F2	O3	H4	H5	H6
C1		1.3924	1.3738	1.1010	1.0964	1.9197
F2	1.3924		2.2787	1.9986	2.0139	2.5561
O3	1.3738	2.2787		2.0711	1.9988	0.9631
H4	1.1010	1.9986	2.0711		1.8190	2.2646
H5	1.0964	2.0139	1.9988	1.8190		2.8080
H6	1.9197	2.5561	0.9631	2.2646	2.8080

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	H6	109.202	F2	C1	O3	110.925
F2	C1	H4	105.965	F2	C1	H5	107.440
O3	C1	H4	113.156	O3	C1	H5	107.500
H4	C1	H5	111.744

All results from a given calculation for CH₂FOH (fluoromethanol)

using model chemistry: PBE1PBE/daug-cc-pVDZ

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	1.660
2	F	-0.699
3	O	-0.780
4	H	-0.252
5	H	-0.236
6	H	0.307

	x	y	z	Total
	-0.822	0.835	1.442	1.857
CHELPG
AIM
ESP

	x	y	z
x	3.496	0.119	-0.034
y	0.119	3.250	-0.049
z	-0.034	-0.049	3.063

<r²>	42.701
(<r²>)^1/2	6.535

All results from a given calculation for CH2FOH (fluoromethanol)

using model chemistry: PBE1PBE/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂FOH (fluoromethanol)