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	hartrees
Energy at 0K	-409.972625
Energy at 298.15K	-409.975588
HF Energy	-409.414741
Nuclear repulsion energy	201.735226

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3608	3451	44.72
2	A'	1515	1449	191.48
3	A'	1332	1274	382.29
4	A'	1164	1113	249.86
5	A'	883	845	0.65
6	A'	615	589	12.41
7	A'	583	558	31.08
8	A'	432	413	4.83
9	A"	1324	1266	372.18
10	A"	613	586	28.77
11	A"	444	425	22.53
12	A"	189	181	150.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.021	0.000
O2	-1.058	0.886	0.000
F3	1.142	0.750	0.000
F4	0.005	-0.798	1.098
F5	0.005	-0.798	-1.098
H6	-1.918	0.401	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3707	1.3507	1.3693	1.3693	1.9603
O2	1.3707		2.2040	2.2739	2.2739	0.9877
F3	1.3507	2.2040		2.2119	2.2119	3.0798
F4	1.3693	2.2739	2.2119		2.1958	2.5179
F5	1.3693	2.2739	2.2119	2.1958		2.5179
H6	1.9603	0.9877	3.0798	2.5179	2.5179

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	111.407	O2	C1	F3	108.166
O2	C1	F4	112.171	O2	C1	F5	112.171
F3	C1	F4	108.821	F3	C1	F5	108.821
F4	C1	F5	106.605

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: CCD/3-21G*

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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All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: CCD/3-21G*

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)