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	hartrees
Energy at 0K	-411.733777
Energy at 298.15K	-411.736754
HF Energy	-411.733777
Nuclear repulsion energy	206.433675

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3720	3680	102.06
2	A'	1385	1370	192.93
3	A'	1278	1264	513.30
4	A'	1073	1061	166.32
5	A'	905	895	7.33
6	A'	624	617	4.12
7	A'	589	582	16.89
8	A'	431	426	4.27
9	A"	1160	1147	376.12
10	A"	610	604	2.19
11	A"	440	435	14.68
12	A"	199	197	111.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.024	0.000
O2	-1.031	0.873	0.000
F3	1.119	0.726	0.000
F4	0.001	-0.779	1.073
F5	0.001	-0.779	-1.073
H6	-1.861	0.363	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3365	1.3193	1.3405	1.3405	1.8925
O2	1.3365		2.1547	2.2244	2.2244	0.9746
F3	1.3193	2.1547		2.1597	2.1597	3.0016
F4	1.3405	2.2244	2.1597		2.1456	2.4335
F5	1.3405	2.2244	2.1597	2.1456		2.4335
H6	1.8925	0.9746	3.0016	2.4335	2.4335

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	108.946	O2	C1	F3	108.456
O2	C1	F4	112.390	O2	C1	F5	112.390
F3	C1	F4	108.582	F3	C1	F5	108.582
F4	C1	F5	106.319

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: LSDA/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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Number	Element	Mulliken
1	C	0.336
2	O	-0.216
3	F	-0.095
4	F	-0.126
5	F	-0.126
6	H	0.227

	x	y	z	Total
	-1.969	-0.299	0.000	1.991
CHELPG
AIM
ESP

	x	y	z
x	3.145	0.005	0.000
y	0.005	2.822	0.000
z	0.000	0.000	2.697

<r²>	81.882
(<r²>)^1/2	9.049

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: LSDA/cc-pVTZ

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)