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	hartrees
Energy at 0K	-413.139126
Energy at 298.15K	-413.142016
HF Energy	-413.139126
Nuclear repulsion energy	202.397464

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3686	3663	77.03
2	A'	1348	1339	147.55
3	A'	1223	1215	504.72
4	A'	1035	1029	195.35
5	A'	843	838	11.09
6	A'	590	587	2.78
7	A'	561	558	14.23
8	A'	409	406	3.74
9	A"	1068	1062	375.37
10	A"	576	573	0.51
11	A"	421	419	18.59
12	A"	232	231	98.34

Atom	x (Å)	y (Å)	z (Å)
C1	-0.002	0.027	0.000
O2	-1.044	0.896	0.000
F3	1.142	0.737	0.000
F4	-0.002	-0.797	1.097
F5	-0.002	-0.797	-1.097
H6	-1.873	0.378	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3566	1.3469	1.3716	1.3716	1.9035
O2	1.3566		2.1924	2.2699	2.2699	0.9771
F3	1.3469	2.1924		2.2058	2.2058	3.0367
F4	1.3716	2.2699	2.2058		2.1932	2.4662
F5	1.3716	2.2699	2.2058	2.1932		2.4662
H6	1.9035	0.9771	3.0367	2.4662	2.4662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	108.205	O2	C1	F3	108.379
O2	C1	F4	112.614	O2	C1	F5	112.614
F3	C1	F4	108.462	F3	C1	F5	108.462
F4	C1	F5	106.167

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: PBEPBE/aug-cc-pVDZ

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	1.400
2	O	-0.370
3	F	-0.362
4	F	-0.393
5	F	-0.393
6	H	0.117

	x	y	z	Total
	-1.952	-0.186	0.000	1.961
CHELPG
AIM
ESP

	x	y	z
x	3.809	-0.022	0.000
y	-0.022	3.572	0.000
z	0.000	0.000	3.481

<r²>	84.917
(<r²>)^1/2	9.215

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)