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	hartrees
Energy at 0K	-214.840415
Energy at 298.15K
HF Energy	-214.840415
Nuclear repulsion energy	78.437342

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	3704	3704	33.12	81.04	0.24	0.38
2	A	3038	3038	33.54	72.30	0.47	0.64
3	A	2948	2948	61.60	116.93	0.12	0.21
4	A	1469	1469	1.86	5.08	0.72	0.84
5	A	1388	1388	27.50	4.00	0.75	0.86
6	A	1357	1357	11.28	3.37	0.70	0.82
7	A	1217	1217	5.28	5.61	0.67	0.80
8	A	1104	1104	113.85	3.77	0.19	0.32
9	A	1026	1026	94.72	1.14	0.43	0.60
10	A	948	948	170.45	3.26	0.54	0.70
11	A	520	520	26.31	1.83	0.58	0.73
12	A	392	392	105.74	3.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.009	0.512	0.046
F2	1.148	-0.310	-0.024
O3	-1.151	-0.222	-0.122
H4	0.062	1.019	1.025
H5	0.066	1.225	-0.786
H6	-1.306	-0.749	0.679

	C1	F2	O3	H4	H5	H6
C1		1.4053	1.3833	1.1032	1.0980	1.9288
F2	1.4053		2.3023	2.0110	2.0265	2.5902
O3	1.3833	2.3023		2.0804	2.0040	0.9714
H4	1.1032	2.0110	2.0804		1.8224	2.2624
H5	1.0980	2.0265	2.0040	1.8224		2.8153
H6	1.9288	2.5902	0.9714	2.2624	2.8153

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	H6	108.735	F2	C1	O3	111.300
F2	C1	H4	105.952	F2	C1	H5	107.467
O3	C1	H4	113.100	O3	C1	H5	107.171
H4	C1	H5	111.763

All results from a given calculation for CH₂FOH (fluoromethanol)

using model chemistry: PBEPBEultrafine/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	0.107
2	F	-0.212
3	O	-0.282
4	H	0.085
5	H	0.098
6	H	0.205

	x	y	z	Total
	-0.866	0.742	1.438	1.835
CHELPG
AIM
ESP

	x	y	z
x	3.262	0.172	-0.055
y	0.172	3.006	-0.099
z	-0.055	-0.099	2.860

<r²>	43.225
(<r²>)^1/2	6.575

All results from a given calculation for CH2FOH (fluoromethanol)

using model chemistry: PBEPBEultrafine/Def2TZVPP

States and conformations

All results from a given calculation for CH₂FOH (fluoromethanol)