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	hartrees
Energy at 0K	-413.240108
Energy at 298.15K	-413.243021
HF Energy	-413.240108
Nuclear repulsion energy	203.529970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3702	3676	74.13
2	A'	1364	1355	155.24
3	A'	1226	1217	502.77
4	A'	1055	1048	187.01
5	A'	861	855	7.09
6	A'	605	601	2.75
7	A'	575	571	13.19
8	A'	420	418	3.81
9	A"	1104	1096	369.25
10	A"	590	586	0.61
11	A"	429	426	14.15
12	A"	208	207	103.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.025	0.000
O2	-1.045	0.887	0.000
F3	1.134	0.736	0.000
F4	0.001	-0.791	1.090
F5	0.001	-0.791	-1.090
H6	-1.868	0.368	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3555	1.3381	1.3612	1.3612	1.9002
O2	1.3555		2.1837	2.2579	2.2579	0.9736
F3	1.3381	2.1837		2.1920	2.1920	3.0245
F4	1.3612	2.2579	2.1920		2.1793	2.4544
F5	1.3612	2.2579	2.1920	2.1793		2.4544
H6	1.9002	0.9736	3.0245	2.4544	2.4544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	108.223	O2	C1	F3	108.321
O2	C1	F4	112.428	O2	C1	F5	112.428
F3	C1	F4	108.592	F3	C1	F5	108.592
F4	C1	F5	106.361

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: PBEPBE/cc-pVTZ

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	0.411
2	O	-0.223
3	F	-0.114
4	F	-0.146
5	F	-0.146
6	H	0.217

	x	y	z	Total
	-1.909	-0.261	0.000	1.927
CHELPG
AIM
ESP

	x	y	z
x	3.216	0.003	0.000
y	0.003	2.894	0.000
z	0.000	0.000	2.763

<r²>	83.778
(<r²>)^1/2	9.153

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)