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	hartrees
Energy at 0K	-407.540077
Energy at 298.15K	-407.542474
HF Energy	-407.540077
Nuclear repulsion energy	195.904177

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3803	3342	17.95
2	A'	1555	1367	66.82
3	A'	1276	1121	150.11
4	A'	1213	1066	158.42
5	A'	871	766	1.31
6	A'	544	478	8.06
7	A'	515	453	12.41
8	A'	368	323	2.46
9	A"	1313	1154	182.29
10	A"	534	470	10.22
11	A"	377	331	11.71
12	A"	179	157	63.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	0.014	0.000
O2	-1.438	0.104	0.000
F3	0.487	1.315	0.000
F4	0.487	-0.660	1.129
F5	0.487	-0.660	-1.129
H6	-1.712	-0.878	0.000

	C1	O2	F3	F4	F5	H6
C1		1.4511	1.3860	1.3980	1.3980	1.9401
O2	1.4511		2.2739	2.3584	2.3584	1.0202
F3	1.3860	2.2739		2.2747	2.2747	3.1061
F4	1.3980	2.3584	2.2747		2.2571	2.4816
F5	1.3980	2.3584	2.2747	2.2571		2.4816
H6	1.9401	1.0202	3.1061	2.4816	2.4816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	102.034	O2	C1	F3	106.520
O2	C1	F4	111.731	O2	C1	F5	111.731
F3	C1	F4	109.590	F3	C1	F5	109.590
F4	C1	F5	107.667

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: mPW1PW91/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	0.359
2	O	-0.253
3	F	-0.090
4	F	-0.105
5	F	-0.105
6	H	0.194

	x	y	z	Total
	-0.385	-1.231	0.000	1.290
CHELPG
AIM
ESP

	x	y	z
x	1.600	0.264	0.000
y	0.264	1.661	0.000
z	0.000	0.000	1.166

<r²>	87.172
(<r²>)^1/2	9.337

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: mPW1PW91/STO-3G

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)