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	hartrees
Energy at 0K	-413.229577
Energy at 298.15K	-413.232668
HF Energy	-413.229577
Nuclear repulsion energy	206.179595

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3873	3720	99.48
2	A'	1430	1373	196.44
3	A'	1325	1272	569.70
4	A'	1126	1082	198.01
5	A'	915	878	7.76
6	A'	639	613	5.70
7	A'	606	582	17.41
8	A'	445	427	4.28
9	A"	1204	1156	438.82
10	A"	625	600	4.29
11	A"	457	439	17.31
12	A"	233	224	118.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.024	0.000
O2	-1.035	0.872	0.000
F3	1.121	0.728	0.000
F4	0.002	-0.779	1.075
F5	0.002	-0.779	-1.075
H6	-1.850	0.360	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3395	1.3216	1.3424	1.3424	1.8820
O2	1.3395		2.1605	2.2269	2.2269	0.9621
F3	1.3216	2.1605		2.1632	2.1632	2.9931
F4	1.3424	2.2269	2.1632		2.1507	2.4258
F5	1.3424	2.2269	2.1632	2.1507		2.4258
H6	1.8820	0.9621	2.9931	2.4258	2.4258

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	108.597	O2	C1	F3	108.557
O2	C1	F4	112.267	O2	C1	F5	112.267
F3	C1	F4	108.583	F3	C1	F5	108.583
F4	C1	F5	106.466

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: HSEh1PBE/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	0.639
2	O	-0.323
3	F	-0.175
4	F	-0.204
5	F	-0.204
6	H	0.267

	x	y	z	Total
	-2.023	-0.360	0.000	2.054
CHELPG
AIM
ESP

	x	y	z
x	2.608	0.031	0.000
y	0.031	2.281	0.000
z	0.000	0.000	2.153

<r²>	81.982
(<r²>)^1/2	9.054

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: HSEh1PBE/6-311G**

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)