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	hartrees
Energy at 0K	-413.339638
Energy at 298.15K	-413.342676
HF Energy	-413.339638
Nuclear repulsion energy	204.886711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3850	3696	103.91
2	A'	1409	1353	198.42
3	A'	1300	1248	556.22
4	A'	1102	1058	191.44
5	A'	897	862	8.81
6	A'	623	598	5.03
7	A'	590	567	17.90
8	A'	432	415	4.23
9	A"	1169	1122	429.24
10	A"	610	586	3.23
11	A"	445	427	20.48
12	A"	248	239	122.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.026	0.000
O2	-1.039	0.878	0.000
F3	1.129	0.731	0.000
F4	0.001	-0.785	1.082
F5	0.001	-0.785	-1.082
H6	-1.864	0.375	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3438	1.3302	1.3526	1.3526	1.8975
O2	1.3438		2.1721	2.2399	2.2399	0.9668
F3	1.3302	2.1721		2.1779	2.1779	3.0141
F4	1.3526	2.2399	2.1779		2.1645	2.4487
F5	1.3526	2.2399	2.1779	2.1645		2.4487
H6	1.8975	0.9668	3.0141	2.4487	2.4487

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	109.330	O2	C1	F3	108.646
O2	C1	F4	112.346	O2	C1	F5	112.346
F3	C1	F4	108.541	F3	C1	F5	108.541
F4	C1	F5	106.290

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: B3PW91/6-31+G**

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	1.087
2	O	-0.506
3	F	-0.309
4	F	-0.328
5	F	-0.328
6	H	0.385

	x	y	z	Total
	-2.077	-0.310	0.000	2.100
CHELPG
AIM
ESP

	x	y	z
x	3.219	-0.020	0.000
y	-0.020	3.021	0.000
z	0.000	0.000	2.924

<r²>	83.134
(<r²>)^1/2	9.118

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: B3PW91/6-31+G**

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)