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	hartrees
Energy at 0K	-411.548643
Energy at 298.15K	-411.551612
HF Energy	-411.548643
Nuclear repulsion energy	206.108069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3745	3675	80.17
2	A'	1422	1396	207.21
3	A'	1320	1295	492.02
4	A'	1095	1074	156.16
5	A'	914	897	4.79
6	A'	622	610	4.24
7	A'	585	575	19.31
8	A'	429	421	4.23
9	A"	1227	1204	369.42
10	A"	609	597	5.09
11	A"	441	433	20.15
12	A"	202	199	115.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.023	0.000
O2	-1.035	0.871	0.000
F3	1.118	0.732	0.000
F4	0.003	-0.780	1.075
F5	0.003	-0.780	-1.075
H6	-1.860	0.349	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3402	1.3213	1.3420	1.3420	1.8911
O2	1.3402		2.1574	2.2271	2.2271	0.9764
F3	1.3213	2.1574		2.1648	2.1648	3.0024
F4	1.3420	2.2271	2.1648		2.1494	2.4292
F5	1.3420	2.2271	2.1648	2.1494		2.4292
H6	1.8911	0.9764	3.0024	2.4292	2.4292

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	108.422	O2	C1	F3	108.304
O2	C1	F4	112.268	O2	C1	F5	112.268
F3	C1	F4	108.743	F3	C1	F5	108.743
F4	C1	F5	106.415

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: LSDA/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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Number	Element	Mulliken
1	C	0.703
2	O	-0.463
3	F	-0.185
4	F	-0.207
5	F	-0.207
6	H	0.358

	x	y	z	Total
	-1.917	-0.454	0.000	1.970
CHELPG
AIM
ESP

	x	y	z
x	2.789	0.011	0.000
y	0.011	2.379	0.000
z	0.000	0.000	2.190

<r²>	81.598
(<r²>)^1/2	9.033

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: LSDA/6-31G**

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)