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	hartrees
Energy at 0K	-413.185778
Energy at 298.15K	-413.188899
HF Energy	-413.185778
Nuclear repulsion energy	206.266925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3847	3688	70.35
2	A'	1439	1380	202.18
3	A'	1330	1275	581.19
4	A'	1132	1085	197.96
5	A'	918	880	7.67
6	A'	640	613	5.49
7	A'	606	581	18.98
8	A'	446	428	4.68
9	A"	1209	1159	449.00
10	A"	626	600	5.28
11	A"	462	443	25.82
12	A"	257	247	128.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.024	0.000
O2	-1.036	0.870	0.000
F3	1.118	0.730	0.000
F4	0.003	-0.780	1.074
F5	0.003	-0.780	-1.074
H6	-1.857	0.368	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3396	1.3196	1.3417	1.3417	1.8914
O2	1.3396		2.1586	2.2258	2.2258	0.9623
F3	1.3196	2.1586		2.1624	2.1624	2.9970
F4	1.3417	2.2258	2.1624		2.1487	2.4352
F5	1.3417	2.2258	2.1624	2.1487		2.4352
H6	1.8914	0.9623	2.9970	2.4352	2.4352

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	109.405	O2	C1	F3	108.530
O2	C1	F4	112.221	O2	C1	F5	112.221
F3	C1	F4	108.681	F3	C1	F5	108.681
F4	C1	F5	106.397

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: PBE1PBE/6-311G*

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	0.666
2	O	-0.511
3	F	-0.173
4	F	-0.203
5	F	-0.203
6	H	0.423

	x	y	z	Total
	-2.080	-0.450	0.000	2.128
CHELPG
AIM
ESP

	x	y	z
x	2.589	0.026	0.000
y	0.026	2.248	0.000
z	0.000	0.000	2.105

<r²>	81.948
(<r²>)^1/2	9.052

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: PBE1PBE/6-311G*

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)