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	hartrees
Energy at 0K	-413.456558
Energy at 298.15K	-413.459312
HF Energy	-413.456558
Nuclear repulsion energy	198.194186

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3699	3556	92.67
2	A'	1365	1313	141.13
3	A'	1169	1124	532.93
4	A'	1012	972	222.16
5	A'	811	780	7.89
6	A'	563	541	3.89
7	A'	538	517	28.18
8	A'	390	374	5.03
9	A"	1056	1015	410.69
10	A"	557	536	8.27
11	A"	405	389	44.75
12	A"	230	222	162.87

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	0.036	0.000
O2	-1.056	0.909	0.000
F3	1.171	0.748	0.000
F4	-0.007	-0.816	1.122
F5	-0.007	-0.816	-1.122
H6	-1.935	0.472	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3653	1.3765	1.4090	1.4090	1.9766
O2	1.3653		2.2329	2.3104	2.3104	0.9815
F3	1.3765	2.2329		2.2570	2.2570	3.1180
F4	1.4090	2.3104	2.2570		2.2445	2.5759
F5	1.4090	2.3104	2.2570	2.2445		2.5759
H6	1.9766	0.9815	3.1180	2.5759	2.5759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	113.753	O2	C1	F3	109.054
O2	C1	F4	112.757	O2	C1	F5	112.757
F3	C1	F4	108.240	F3	C1	F5	108.240
F4	C1	F5	105.590

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: B3LYP/LANL2DZ

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	0.531
2	O	-0.397
3	F	-0.159
4	F	-0.195
5	F	-0.195
6	H	0.416

	x	y	z	Total
	-2.718	-0.204	0.000	2.725
CHELPG
AIM
ESP

	x	y	z
x	2.725	0.023	0.000
y	0.023	2.365	0.000
z	0.000	0.000	2.171

<r²>	88.254
(<r²>)^1/2	9.394

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)