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	hartrees
Energy at 0K	-214.746385
Energy at 298.15K
HF Energy	-214.746385
Nuclear repulsion energy	78.738980

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	3701	3663	21.89	74.38	0.28	0.44
2	A	3004	2973	47.33	70.75	0.45	0.62
3	A	2912	2882	74.06	92.79	0.16	0.27
4	A	1474	1459	1.07	8.44	0.72	0.84
5	A	1413	1399	37.85	6.23	0.75	0.85
6	A	1370	1356	14.67	5.15	0.71	0.83
7	A	1228	1216	4.67	8.36	0.70	0.83
8	A	1110	1099	102.79	3.68	0.23	0.37
9	A	1041	1031	142.27	2.07	0.29	0.45
10	A	1005	994	77.58	2.40	0.55	0.71
11	A	528	522	25.33	1.70	0.58	0.73
12	A	381	377	99.42	4.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.020	0.505	0.047
F2	1.138	-0.310	-0.027
O3	-1.152	-0.217	-0.120
H4	0.068	1.030	1.025
H5	0.060	1.232	-0.783
H6	-1.275	-0.767	0.673

	C1	F2	O3	H4	H5	H6
C1		1.3854	1.3866	1.1102	1.1046	1.9200
F2	1.3854		2.2933	2.0113	2.0281	2.5531
O3	1.3866	2.2933		2.0859	2.0018	0.9723
H4	1.1102	2.0113	2.0859		1.8194	2.2706
H5	1.1046	2.0281	2.0018	1.8194		2.8101
H6	1.9200	2.5531	0.9723	2.2706	2.8101

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	H6	107.666	F2	C1	O3	111.651
F2	C1	H4	106.882	F2	C1	H5	108.553
O3	C1	H4	112.861	O3	C1	H5	106.396
H4	C1	H5	110.463

All results from a given calculation for CH₂FOH (fluoromethanol)

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

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	-0.040
2	F	-0.120
3	O	-0.351
4	H	0.096
5	H	0.121
6	H	0.293

	x	y	z	Total
	-0.639	0.484	1.323	1.547
CHELPG
AIM
ESP

	x	y	z
x	2.809	0.224	-0.066
y	0.224	2.722	-0.157
z	-0.066	-0.157	2.643

<r²>	42.606
(<r²>)^1/2	6.527

All results from a given calculation for CH2FOH (fluoromethanol)

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₂FOH (fluoromethanol)