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	hartrees
Energy at 0K	-413.355362
Energy at 298.15K	-413.358361
HF Energy	-413.355362
Nuclear repulsion energy	207.034424

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3886	3701	100.90
2	A'	1459	1390	209.10
3	A'	1349	1285	470.64
4	A'	1152	1097	144.63
5	A'	945	900	2.46
6	A'	651	620	6.03
7	A'	614	584	17.18
8	A'	449	428	3.92
9	A"	1274	1214	351.78
10	A"	637	606	5.13
11	A"	454	432	8.86
12	A"	152	145	117.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.019	0.000
O2	-1.039	0.867	0.000
F3	1.114	0.727	0.000
F4	0.006	-0.775	1.069
F5	0.006	-0.775	-1.069
H6	-1.854	0.353	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3452	1.3148	1.3315	1.3315	1.8892
O2	1.3452		2.1571	2.2201	2.2201	0.9632
F3	1.3148	2.1571		2.1508	2.1508	2.9909
F4	1.3315	2.2201	2.1508		2.1376	2.4233
F5	1.3315	2.2201	2.1508	2.1376		2.4233
H6	1.8892	0.9632	2.9909	2.4233	2.4233

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	108.720	O2	C1	F3	108.375
O2	C1	F4	112.074	O2	C1	F5	112.074
F3	C1	F4	108.727	F3	C1	F5	108.727
F4	C1	F5	106.770

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: M06-2X/6-31G(2df,p)

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	-0.461
3	F	-0.103
4	F	-0.126
5	F	-0.126
6	H	0.347

	x	y	z	Total
	-1.820	-0.422	0.000	1.868
CHELPG
AIM
ESP

	x	y	z
x	2.952	0.002	0.000
y	0.002	2.626	0.000
z	0.000	0.000	2.505

<r²>	81.105
(<r²>)^1/2	9.006

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)