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	hartrees
Energy at 0K	-412.992127
Energy at 298.15K	-412.995255
HF Energy	-411.821290
Nuclear repulsion energy	206.597116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3868	3697	95.93
2	A'	1456	1391	198.91
3	A'	1339	1280	497.29
4	A'	1157	1106	167.89
5	A'	925	884	3.66
6	A'	647	618	6.06
7	A'	612	585	16.74
8	A'	449	429	4.06
9	A"	1239	1185	383.04
10	A"	633	605	4.55
11	A"	457	437	12.35
12	A"	236	225	111.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.021	0.000
O2	-1.038	0.872	0.000
F3	1.118	0.725	0.000
F4	0.004	-0.777	1.071
F5	0.004	-0.777	-1.071
H6	-1.853	0.361	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3454	1.3181	1.3357	1.3357	1.8879
O2	1.3454		2.1609	2.2253	2.2253	0.9619
F3	1.3181	2.1609		2.1553	2.1553	2.9932
F4	1.3357	2.2253	2.1553		2.1427	2.4272
F5	1.3357	2.2253	2.1553	2.1427		2.4272
H6	1.8879	0.9619	2.9932	2.4272	2.4272

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	108.683	O2	C1	F3	108.444
O2	C1	F4	112.197	O2	C1	F5	112.197
F3	C1	F4	108.616	F3	C1	F5	108.616
F4	C1	F5	106.661

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: CCSD/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: CCSD/aug-cc-pVTZ

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)