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	hartrees
Energy at 0K	-412.468636
Energy at 298.15K	-412.471741
HF Energy	-411.644507
Nuclear repulsion energy	205.035188

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3777	3566	81.22
2	A'	1493	1410	203.63
3	A'	1373	1297	501.55
4	A'	1180	1114	168.48
5	A'	920	868	3.52
6	A'	639	604	6.88
7	A'	605	571	20.12
8	A'	443	419	4.26
9	A"	1284	1212	393.24
10	A"	629	594	9.26
11	A"	458	433	23.50
12	A"	250	236	121.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.022	0.000
O2	-1.045	0.873	0.000
F3	1.124	0.738	0.000
F4	0.004	-0.784	1.080
F5	0.004	-0.784	-1.080
H6	-1.865	0.349	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3512	1.3290	1.3473	1.3473	1.8983
O2	1.3512		2.1735	2.2388	2.2388	0.9733
F3	1.3290	2.1735		2.1760	2.1760	3.0148
F4	1.3473	2.2388	2.1760		2.1598	2.4385
F5	1.3473	2.2388	2.1760	2.1598		2.4385
H6	1.8983	0.9733	3.0148	2.4385	2.4385

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	108.410	O2	C1	F3	108.373
O2	C1	F4	112.125	O2	C1	F5	112.125
F3	C1	F4	108.789	F3	C1	F5	108.789
F4	C1	F5	106.550

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: CCSD/6-31G*

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/6-31G*

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)