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	hartrees
Energy at 0K	-413.139141
Energy at 298.15K	-413.142019
HF Energy	-413.139141
Nuclear repulsion energy	202.404523

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3685	3662	76.92
2	A'	1348	1339	147.89
3	A'	1223	1216	504.62
4	A'	1035	1029	195.28
5	A'	843	838	10.99
6	A'	590	587	2.75
7	A'	561	557	14.31
8	A'	409	406	3.75
9	A"	1069	1063	375.31
10	A"	577	573	0.50
11	A"	420	418	17.45
12	A"	224	223	99.61

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	1.096
F5	-0.002	-0.797	-1.096
H6	-1.873	0.378	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3565	1.3470	1.3715	1.3715	1.9035
O2	1.3565		2.1921	2.2698	2.2698	0.9770
F3	1.3470	2.1921		2.2059	2.2059	3.0365
F4	1.3715	2.2698	2.2059		2.1929	2.4663
F5	1.3715	2.2698	2.2059	2.1929		2.4663
H6	1.9035	0.9770	3.0365	2.4663	2.4663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	108.212	O2	C1	F3	108.356
O2	C1	F4	112.621	O2	C1	F5	112.621
F3	C1	F4	108.470	F3	C1	F5	108.470
F4	C1	F5	106.160

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: PBEPBEultrafine/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	-0.369
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	3.480

<r²>	84.912
(<r²>)^1/2	9.215

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)