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	hartrees
Energy at 0K	-413.526813
Energy at 298.15K	-413.529963
HF Energy	-413.526813
Nuclear repulsion energy	206.079401

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3885	3710	99.91
2	A'	1423	1359	203.74
3	A'	1307	1248	576.25
4	A'	1119	1069	205.44
5	A'	912	871	8.04
6	A'	645	616	5.80
7	A'	612	584	16.62
8	A'	447	427	4.51
9	A"	1183	1130	455.51
10	A"	630	602	3.05
11	A"	461	440	20.81
12	A"	269	257	123.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.020	0.000
O2	-1.037	0.871	0.000
F3	1.118	0.728	0.000
F4	0.004	-0.779	1.076
F5	0.004	-0.779	-1.076
H6	-1.863	0.381	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3450	1.3199	1.3400	1.3400	1.9015
O2	1.3450		2.1593	2.2283	2.2283	0.9605
F3	1.3199	2.1593		2.1608	2.1608	3.0006
F4	1.3400	2.2283	2.1608		2.1521	2.4472
F5	1.3400	2.2283	2.1608	2.1521		2.4472
H6	1.9015	0.9605	3.0006	2.4472	2.4472

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	110.009	O2	C1	F3	108.244
O2	C1	F4	112.174	O2	C1	F5	112.174
F3	C1	F4	108.654	F3	C1	F5	108.654
F4	C1	F5	106.841

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: wB97X-D/TZVP

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	0.470
2	O	-0.306
3	F	-0.142
4	F	-0.165
5	F	-0.165
6	H	0.308

	x	y	z	Total
	-2.062	-0.371	0.000	2.095
CHELPG
AIM
ESP

	x	y	z
x	2.890	0.013	0.000
y	0.013	2.644	0.000
z	0.000	0.000	2.548

<r²>	82.315
(<r²>)^1/2	9.073

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: wB97X-D/TZVP

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)