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	hartrees
Energy at 0K	-411.676022
Energy at 298.15K	-411.679072
HF Energy	-411.676022
Nuclear repulsion energy	206.318772

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3688	3628	74.48
2	A'	1395	1372	201.07
3	A'	1295	1274	566.69
4	A'	1080	1062	186.80
5	A'	904	890	10.06
6	A'	626	616	4.35
7	A'	591	581	20.22
8	A'	436	428	4.79
9	A"	1167	1148	427.70
10	A"	611	601	4.15
11	A"	453	446	29.79
12	A"	249	245	126.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.026	0.000
O2	-1.030	0.872	0.000
F3	1.118	0.728	0.000
F4	0.002	-0.781	1.074
F5	0.002	-0.781	-1.074
H6	-1.865	0.368	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3337	1.3190	1.3432	1.3432	1.8981
O2	1.3337		2.1529	2.2242	2.2242	0.9755
F3	1.3190	2.1529		2.1625	2.1625	3.0053
F4	1.3432	2.2242	2.1625		2.1477	2.4411
F5	1.3432	2.2242	2.1625	2.1477		2.4411
H6	1.8981	0.9755	3.0053	2.4411	2.4411

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	109.590	O2	C1	F3	108.502
O2	C1	F4	112.383	O2	C1	F5	112.383
F3	C1	F4	108.643	F3	C1	F5	108.643
F4	C1	F5	106.165

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: LSDA/6-311G*

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	0.512
2	O	-0.474
3	F	-0.134
4	F	-0.165
5	F	-0.165
6	H	0.427

	x	y	z	Total
	-2.134	-0.426	0.000	2.176
CHELPG
AIM
ESP

	x	y	z
x	2.731	0.016	0.000
y	0.016	2.343	0.000
z	0.000	0.000	2.188

<r²>	81.944
(<r²>)^1/2	9.052

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: LSDA/6-311G*

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)