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	hartrees
Energy at 0K	-413.240132
Energy at 298.15K	-413.243061
HF Energy	-413.240132
Nuclear repulsion energy	203.525433

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3701	3675	74.07
2	A'	1365	1356	154.96
3	A'	1226	1218	502.93
4	A'	1056	1048	187.23
5	A'	861	855	7.04
6	A'	606	602	2.71
7	A'	575	571	13.16
8	A'	421	418	3.79
9	A"	1104	1096	369.34
10	A"	591	587	0.63
11	A"	430	427	15.21
12	A"	218	217	102.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.025	0.000
O2	-1.044	0.888	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		1.3556	1.3381	1.3612	1.3612	1.9002
O2	1.3556		2.1836	2.2580	2.2580	0.9736
F3	1.3381	2.1836		2.1920	2.1920	3.0244
F4	1.3612	2.2580	2.1920		2.1794	2.4545
F5	1.3612	2.2580	2.1920	2.1794		2.4545
H6	1.9002	0.9736	3.0244	2.4545	2.4545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	108.221	O2	C1	F3	108.319
O2	C1	F4	112.430	O2	C1	F5	112.430
F3	C1	F4	108.588	F3	C1	F5	108.588
F4	C1	F5	106.364

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: PBEPBEultrafine/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	-0.260	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>	83.781
(<r²>)^1/2	9.153

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)