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	hartrees
Energy at 0K	-410.814275
Energy at 298.15K	-410.817179
HF Energy	-410.814275
Nuclear repulsion energy	202.707490

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3611	3466	56.84
2	A'	1485	1426	194.62
3	A'	1314	1261	410.28
4	A'	1127	1082	250.37
5	A'	886	850	0.78
6	A'	607	583	8.41
7	A'	575	552	27.90
8	A'	422	405	4.62
9	A"	1286	1235	379.21
10	A"	604	580	20.35
11	A"	434	416	24.89
12	A"	177	170	147.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.022	0.000
O2	-1.048	0.882	0.000
F3	1.135	0.748	0.000
F4	0.003	-0.795	1.093
F5	0.003	-0.795	-1.093
H6	-1.911	0.399	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3586	1.3442	1.3649	1.3649	1.9511
O2	1.3586		2.1871	2.2616	2.2616	0.9885
F3	1.3442	2.1871		2.2036	2.2036	3.0654
F4	1.3649	2.2616	2.2036		2.1867	2.5074
F5	1.3649	2.2616	2.2036	2.1867		2.5074
H6	1.9511	0.9885	3.0654	2.5074	2.5074

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	111.482	O2	C1	F3	108.031
O2	C1	F4	112.277	O2	C1	F5	112.277
F3	C1	F4	108.856	F3	C1	F5	108.856
F4	C1	F5	106.459

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: PBE1PBE/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	1.074
2	O	-0.604
3	F	-0.283
4	F	-0.295
5	F	-0.295
6	H	0.403

	x	y	z	Total
	-2.262	-0.541	0.000	2.326
CHELPG
AIM
ESP

	x	y	z
x	2.213	0.052	0.000
y	0.052	1.733	0.000
z	0.000	0.000	1.512

<r²>	84.125
(<r²>)^1/2	9.172

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: PBE1PBE/3-21G*

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)