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	hartrees
Energy at 0K	-413.247063
Energy at 298.15K	-413.250016
HF Energy	-413.247063
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3676	3604	55.10
2	A'	1409	1382	170.50
3	A'	1256	1231	509.38
4	A'	1094	1073	185.76
5	A'	863	846	4.42
6	A'	606	594	2.71
7	A'	576	564	14.17
8	A'	421	413	3.72
9	A"	1160	1137	386.72
10	A"	591	580	2.36
11	A"	437	428	24.78
12	A"	244	240	103.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.023	0.000
O2	-1.050	0.882	0.000
F3	1.131	0.745	0.000
F4	0.004	-0.792	1.091
F5	0.004	-0.792	-1.091
H6	-1.868	0.351	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3596	1.3388	1.3616	1.3616	1.9004
O2	1.3596		2.1856	2.2587	2.2587	0.9750
F3	1.3388	2.1856		2.1962	2.1962	3.0249
F4	1.3616	2.2587	2.1962		2.1820	2.4495
F5	1.3616	2.2587	2.1962	2.1820		2.4495
H6	1.9004	0.9750	3.0249	2.4495	2.4495

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	109.200	O2	C1	F3	107.640
O2	C1	F4	112.092	O2	C1	F5	112.092
F3	C1	F4	108.943	F3	C1	F5	108.943
F4	C1	F5	107.066

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: B97D3/6-31G*

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	0.893
2	O	-0.563
3	F	-0.235
4	F	-0.258
5	F	-0.258
6	H	0.422

	x	y	z	Total
	-1.862	-0.438	0.000	1.912
CHELPG
AIM
ESP

	x	y	z
x	2.818	0.011	0.000
y	0.011	2.435	0.000
z	0.000	0.000	2.238

<r²>	83.428
(<r²>)^1/2	9.134

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)