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	hartrees
Energy at 0K	-413.065837
Energy at 298.15K	-413.068910
HF Energy	-413.065837
Nuclear repulsion energy	205.884159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3818	3629	82.59
2	A'	1466	1393	204.83
3	A'	1347	1280	518.84
4	A'	1152	1094	166.81
5	A'	923	877	4.26
6	A'	636	604	5.32
7	A'	601	571	18.12
8	A'	440	418	4.15
9	A"	1253	1190	395.66
10	A"	623	592	6.21
11	A"	454	431	21.83
12	A"	242	230	117.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.022	0.000
O2	-1.040	0.870	0.000
F3	1.119	0.734	0.000
F4	0.004	-0.780	1.076
F5	0.004	-0.780	-1.076
H6	-1.857	0.350	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3451	1.3228	1.3424	1.3424	1.8898
O2	1.3451		2.1637	2.2298	2.2298	0.9679
F3	1.3228	2.1637		2.1668	2.1668	3.0008
F4	1.3424	2.2298	2.1668		2.1520	2.4290
F5	1.3424	2.2298	2.1668	2.1520		2.4290
H6	1.8898	0.9679	3.0008	2.4290	2.4290

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	108.472	O2	C1	F3	108.384
O2	C1	F4	112.133	O2	C1	F5	112.133
F3	C1	F4	108.773	F3	C1	F5	108.773
F4	C1	F5	106.553

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: PBE1PBE/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	0.944
2	O	-0.598
3	F	-0.248
4	F	-0.271
5	F	-0.271
6	H	0.443

	x	y	z	Total
	-1.903	-0.487	0.000	1.964
CHELPG
AIM
ESP

	x	y	z
x	2.659	0.013	0.000
y	0.013	2.307	0.000
z	0.000	0.000	2.130

<r²>	81.819
(<r²>)^1/2	9.045

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)