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	hartrees
Energy at 0K	-413.027278
Energy at 298.15K	-413.030451
HF Energy	-411.816136
Nuclear repulsion energy	207.300414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3908	3706	95.58
2	A'	1474	1397	202.54
3	A'	1360	1289	502.47
4	A'	1171	1110	168.53
5	A'	937	888	3.49
6	A'	658	624	6.91
7	A'	622	590	16.29
8	A'	456	432	4.05
9	A"	1266	1200	389.22
10	A"	645	612	5.13
11	A"	467	442	13.48
12	A"	241	228	113.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.020	0.000
O2	-1.036	0.866	0.000
F3	1.113	0.725	0.000
F4	0.005	-0.774	1.068
F5	0.005	-0.774	-1.068
H6	-1.845	0.352	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3413	1.3139	1.3308	1.3308	1.8797
O2	1.3413		2.1536	2.2167	2.2167	0.9588
F3	1.3139	2.1536		2.1489	2.1489	2.9819
F4	1.3308	2.2167	2.1489		2.1365	2.4149
F5	1.3308	2.2167	2.1489	2.1365		2.4149
H6	1.8797	0.9588	2.9819	2.4149	2.4149

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	108.469	O2	C1	F3	108.399
O2	C1	F4	112.105	O2	C1	F5	112.105
F3	C1	F4	108.679	F3	C1	F5	108.679
F4	C1	F5	106.775

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: CCSD=FULL/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=FULL/cc-pVTZ

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)