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	hartrees
Energy at 0K	-411.815277
Energy at 298.15K	-411.818635
HF Energy	-411.815277
Nuclear repulsion energy	209.511388

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4130	3753	138.88
2	A'	1551	1409	280.62
3	A'	1453	1320	608.87
4	A'	1239	1126	180.72
5	A'	997	906	4.51
6	A'	702	638	10.70
7	A'	664	604	21.18
8	A'	487	443	4.76
9	A"	1351	1227	503.13
10	A"	689	626	9.95
11	A"	500	454	16.05
12	A"	273	248	140.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.021	0.000
O2	-1.030	0.853	0.000
F3	1.104	0.715	0.000
F4	0.006	-0.764	1.056
F5	0.006	-0.764	-1.056
H6	-1.843	0.369	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3290	1.2989	1.3159	1.3159	1.8814
O2	1.3290		2.1386	2.1918	2.1918	0.9455
F3	1.2989	2.1386		2.1234	2.1234	2.9669
F4	1.3159	2.1918	2.1234		2.1121	2.4120
F5	1.3159	2.1918	2.1234	2.1121		2.4120
H6	1.8814	0.9455	2.9669	2.4120	2.4120

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	110.481	O2	C1	F3	108.933
O2	C1	F4	111.928	O2	C1	F5	111.928
F3	C1	F4	108.599	F3	C1	F5	108.599
F4	C1	F5	106.745

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: HF/TZVP

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	0.707
2	O	-0.368
3	F	-0.203
4	F	-0.224
5	F	-0.224
6	H	0.311

	x	y	z	Total
	-2.096	-0.444	0.000	2.143
CHELPG
AIM
ESP

	x	y	z
x	2.527	0.025	0.000
y	0.025	2.295	0.000
z	0.000	0.000	2.217

<r²>	80.188
(<r²>)^1/2	8.955

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: HF/TZVP

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)