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	hartrees
Energy at 0K	-407.606827
Energy at 298.15K
HF Energy	-407.606827
Nuclear repulsion energy	197.027095

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3860	3860	14.76
2	A'	1569	1569	71.80
3	A'	1328	1328	152.00
4	A'	1234	1234	130.42
5	A'	896	896	1.22
6	A'	554	554	7.87
7	A'	515	515	18.76
8	A'	377	377	3.26
9	A"	1367	1367	171.07
10	A"	543	543	13.06
11	A"	367	367	2.81
12	A"	312i	312i	77.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	0.014	0.000
O2	-1.429	0.095	0.000
F3	0.484	1.311	0.000
F4	0.484	-0.653	1.123
F5	0.484	-0.653	-1.123
H6	-1.701	-0.884	0.000

	C1	O2	F3	F4	F5	H6
C1		1.4423	1.3797	1.3891	1.3891	1.9340
O2	1.4423		2.2662	2.3404	2.3404	1.0161
F3	1.3797	2.2662		2.2620	2.2620	3.0970
F4	1.3891	2.3404	2.2620		2.2461	2.4676
F5	1.3891	2.3404	2.2620	2.2461		2.4676
H6	1.9340	1.0161	3.0970	2.4676	2.4676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	102.368	O2	C1	F3	106.824
O2	C1	F4	111.485	O2	C1	F5	111.485
F3	C1	F4	109.565	F3	C1	F5	109.565
F4	C1	F5	107.902

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: M06-2X/STO-3G

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	0.396
2	O	-0.263
3	F	-0.099
4	F	-0.114
5	F	-0.114
6	H	0.194

	x	y	z	Total
	-0.376	-1.266	0.000	1.321
CHELPG
AIM
ESP

	x	y	z
x	1.537	0.279	0.000
y	0.279	1.617	0.000
z	0.000	0.000	1.115

<r²>	86.418
(<r²>)^1/2	9.296

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: M06-2X/STO-3G

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)