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	hartrees
Energy at 0K	-413.265222
Energy at 298.15K	-413.268150
HF Energy	-413.265222
Nuclear repulsion energy	203.466783

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3705	3660	77.46
2	A'	1361	1344	154.68
3	A'	1219	1205	512.42
4	A'	1051	1039	194.27
5	A'	857	847	7.86
6	A'	604	596	2.60
7	A'	574	567	13.18
8	A'	419	414	3.81
9	A"	1093	1080	379.39
10	A"	589	582	0.55
11	A"	429	424	16.72
12	A"	232	229	102.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.018	0.000
O2	-1.042	0.884	0.000
F3	1.127	0.735	0.000
F4	0.003	-0.789	1.089
F5	0.003	-0.789	-1.089
H6	-1.878	0.393	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3580	1.3340	1.3549	1.3549	1.9180
O2	1.3580		2.1749	2.2533	2.2533	0.9696
F3	1.3340	2.1749		2.1847	2.1847	3.0249
F4	1.3549	2.2533	2.1847		2.1780	2.4737
F5	1.3549	2.2533	2.1847	2.1780		2.4737
H6	1.9180	0.9696	3.0249	2.4737	2.4737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	109.859	O2	C1	F3	107.783
O2	C1	F4	112.318	O2	C1	F5	112.318
F3	C1	F4	108.673	F3	C1	F5	108.673
F4	C1	F5	106.978

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: PBEPBE/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	0.416
2	O	-0.233
3	F	-0.122
4	F	-0.143
5	F	-0.143
6	H	0.226

	x	y	z	Total
	-1.942	-0.245	0.000	1.958
CHELPG
AIM
ESP

	x	y	z
x	3.363	-0.002	0.000
y	-0.002	3.083	0.000
z	0.000	0.000	2.972

<r²>	83.979
(<r²>)^1/2	9.164

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)