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	hartrees
Energy at 0K	-214.834969
Energy at 298.15K
HF Energy	-214.834969
Nuclear repulsion energy	78.353660

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	3690	3690	36.08	85.99	0.18	0.31
2	A	3039	3039	27.14	71.28	0.47	0.64
3	A	2950	2950	55.32	126.13	0.10	0.18
4	A	1466	1466	1.32	4.05	0.74	0.85
5	A	1379	1379	26.18	2.30	0.65	0.79
6	A	1351	1351	8.50	2.55	0.37	0.54
7	A	1213	1213	5.73	3.58	0.54	0.70
8	A	1099	1099	112.96	5.23	0.11	0.21
9	A	1023	1023	90.60	0.73	0.23	0.37
10	A	937	937	185.58	4.04	0.43	0.60
11	A	518	518	24.15	1.14	0.48	0.65
12	A	390	390	102.59	2.01	0.73	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.009	0.513	0.046
F2	1.149	-0.310	-0.024
O3	-1.151	-0.223	-0.123
H4	0.062	1.019	1.024
H5	0.067	1.224	-0.788
H6	-1.311	-0.746	0.681

	C1	F2	O3	H4	H5	H6
C1		1.4080	1.3847	1.1025	1.0976	1.9318
F2	1.4080		2.3040	2.0119	2.0269	2.5959
O3	1.3847	2.3040		2.0814	2.0058	0.9722
H4	1.1025	2.0119	2.0814		1.8238	2.2629
H5	1.0976	2.0269	2.0058	1.8238		2.8180
H6	1.9318	2.5959	0.9722	2.2629	2.8180

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	H6	108.841	F2	C1	O3	111.175
F2	C1	H4	105.884	F2	C1	H5	107.332
O3	C1	H4	113.127	O3	C1	H5	107.244
H4	C1	H5	111.978

All results from a given calculation for CH₂FOH (fluoromethanol)

using model chemistry: PBEPBEultrafine/daug-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	0.323
2	F	-0.667
3	O	-0.673
4	H	0.429
5	H	0.429
6	H	0.159

	x	y	z	Total
	-0.881	0.828	1.423	1.867
CHELPG
AIM
ESP

	x	y	z
x	3.814	0.132	-0.043
y	0.132	3.477	-0.048
z	-0.043	-0.048	3.269

<r²>	43.436
(<r²>)^1/2	6.591

All results from a given calculation for CH2FOH (fluoromethanol)

using model chemistry: PBEPBEultrafine/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂FOH (fluoromethanol)