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	hartrees
Energy at 0K	-412.983709
Energy at 298.15K	-412.986853
HF Energy	-411.821630
Nuclear repulsion energy	206.862866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3884	3717	100.36
2	A'	1462	1399	204.41
3	A'	1348	1290	498.65
4	A'	1164	1114	165.09
5	A'	931	891	3.45
6	A'	650	622	6.29
7	A'	615	589	16.99
8	A'	451	432	4.09
9	A"	1252	1198	383.25
10	A"	637	610	4.98
11	A"	460	440	12.36
12	A"	237	227	112.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.020	0.000
O2	-1.037	0.870	0.000
F3	1.117	0.724	0.000
F4	0.004	-0.776	1.070
F5	0.004	-0.776	-1.070
H6	-1.852	0.361	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3442	1.3164	1.3337	1.3337	1.8875
O2	1.3442		2.1587	2.2224	2.2224	0.9609
F3	1.3164	2.1587		2.1523	2.1523	2.9909
F4	1.3337	2.2224	2.1523		2.1398	2.4258
F5	1.3337	2.2224	2.1523	2.1398		2.4258
H6	1.8875	0.9609	2.9909	2.4258	2.4258

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	108.800	O2	C1	F3	108.451
O2	C1	F4	112.179	O2	C1	F5	112.179
F3	C1	F4	108.620	F3	C1	F5	108.620
F4	C1	F5	106.685

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: CCD/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)