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	hartrees
Energy at 0K	-411.001040
Energy at 298.15K	-411.003783
HF Energy	-411.001040
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3467	3408	31.61
2	A'	1422	1398	151.85
3	A'	1217	1197	393.72
4	A'	1081	1062	264.96
5	A'	822	808	1.30
6	A'	578	568	4.04
7	A'	550	540	21.55
8	A'	403	396	4.09
9	A"	1190	1170	363.95
10	A"	573	563	11.26
11	A"	415	408	24.51
12	A"	152	149	129.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.022	0.000
O2	-1.059	0.897	0.000
F3	1.146	0.760	0.000
F4	0.003	-0.808	1.109
F5	0.003	-0.808	-1.109
H6	-1.918	0.390	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3764	1.3611	1.3851	1.3851	1.9563
O2	1.3764		2.2102	2.2943	2.2943	0.9971
F3	1.3611	2.2102		2.2352	2.2352	3.0870
F4	1.3851	2.2943	2.2352		2.2186	2.5210
F5	1.3851	2.2943	2.2352	2.2186		2.5210
H6	1.9563	0.9971	3.0870	2.5210	2.5210

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	112.942	O2	C1	F3	107.556
O2	C1	F4	111.885	O2	C1	F5	111.885
F3	C1	F4	109.176	F3	C1	F5	109.176
F4	C1	F5	107.124

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: B97D3/3-21G

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	0.990
2	O	-0.563
3	F	-0.263
4	F	-0.274
5	F	-0.274
6	H	0.384

	x	y	z	Total
	-2.171	-0.506	0.000	2.229
CHELPG
AIM
ESP

	x	y	z
x	2.384	0.050	0.000
y	0.050	1.880	0.000
z	0.000	0.000	1.630

<r²>	85.854
(<r²>)^1/2	9.266

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: B97D3/3-21G

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)