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	hartrees
Energy at 0K	-413.478848
Energy at 298.15K	-413.481816
HF Energy	-413.478848
Nuclear repulsion energy	205.318090

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3784	3652	66.71
2	A'	1418	1368	165.59
3	A'	1276	1231	462.57
4	A'	1113	1074	164.80
5	A'	894	863	3.27
6	A'	621	599	4.12
7	A'	586	566	15.08
8	A'	429	414	3.87
9	A"	1186	1144	343.87
10	A"	605	584	3.02
11	A"	439	423	14.28
12	A"	206	198	101.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.016	0.000
O2	-1.036	0.881	0.000
F3	1.118	0.730	0.000
F4	0.004	-0.783	1.080
F5	0.004	-0.783	-1.080
H6	-1.861	0.380	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3521	1.3236	1.3434	1.3434	1.8996
O2	1.3521		2.1588	2.2393	2.2393	0.9649
F3	1.3236	2.1588		2.1675	2.1675	2.9990
F4	1.3434	2.2393	2.1675		2.1599	2.4486
F5	1.3434	2.2393	2.1675	2.1599		2.4486
H6	1.8996	0.9649	2.9990	2.4486	2.4486

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	108.999	O2	C1	F3	107.569
O2	C1	F4	112.358	O2	C1	F5	112.358
F3	C1	F4	108.727	F3	C1	F5	108.727
F4	C1	F5	107.009

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)