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	hartrees
Energy at 0K	-214.834655
Energy at 298.15K
HF Energy	-214.834655
Nuclear repulsion energy	78.348439

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	3691	3649	36.12	85.00	0.18	0.31
2	A	3040	3006	26.92	71.63	0.47	0.64
3	A	2951	2918	55.13	125.80	0.10	0.18
4	A	1467	1450	1.28	4.12	0.73	0.85
5	A	1380	1364	25.56	2.17	0.66	0.80
6	A	1351	1336	8.86	2.49	0.39	0.56
7	A	1213	1199	5.65	3.50	0.54	0.70
8	A	1099	1087	113.20	5.18	0.12	0.21
9	A	1023	1011	90.77	0.74	0.23	0.37
10	A	937	926	185.47	4.09	0.45	0.62
11	A	517	512	24.09	1.18	0.50	0.67
12	A	389	385	102.58	2.09	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	-1.152	-0.223	-0.123
H4	0.062	1.019	1.025
H5	0.067	1.224	-0.788
H6	-1.311	-0.746	0.681

	C1	F2	O3	H4	H5	H6
C1		1.4082	1.3847	1.1025	1.0976	1.9320
F2	1.4082		2.3042	2.0119	2.0268	2.5963
O3	1.3847	2.3042		2.0815	2.0059	0.9722
H4	1.1025	2.0119	2.0815		1.8238	2.2631
H5	1.0976	2.0268	2.0059	1.8238		2.8182
H6	1.9320	2.5963	0.9722	2.2631	2.8182

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	H6	108.852	F2	C1	O3	111.178
F2	C1	H4	105.874	F2	C1	H5	107.320
O3	C1	H4	113.130	O3	C1	H5	107.252
H4	C1	H5	111.985

All results from a given calculation for CH₂FOH (fluoromethanol)

using model chemistry: PBEPBEultrafine/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	0.065
2	F	-0.365
3	O	-0.339
4	H	0.225
5	H	0.259
6	H	0.156

	x	y	z	Total
	-0.884	0.830	1.423	1.870
CHELPG
AIM
ESP

	x	y	z
x	3.793	0.130	-0.043
y	0.130	3.454	-0.051
z	-0.043	-0.051	3.243

<r²>	43.443
(<r²>)^1/2	6.591

All results from a given calculation for CH2FOH (fluoromethanol)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂FOH (fluoromethanol)