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	hartrees
Energy at 0K	-411.767621
Energy at 298.15K	-411.770959
HF Energy	-411.767621
Nuclear repulsion energy	209.481949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4150	3770	139.00
2	A'	1555	1413	273.62
3	A'	1470	1336	624.60
4	A'	1247	1133	187.61
5	A'	996	905	6.02
6	A'	697	633	11.47
7	A'	660	600	21.11
8	A'	485	441	4.54
9	A"	1356	1232	509.96
10	A"	685	622	11.04
11	A"	498	452	15.47
12	A"	263	239	136.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.021	0.000
O2	-1.029	0.853	0.000
F3	1.104	0.716	0.000
F4	0.005	-0.765	1.057
F5	0.005	-0.765	-1.057
H6	-1.837	0.366	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3273	1.3003	1.3167	1.3167	1.8747
O2	1.3273		2.1374	2.1914	2.1914	0.9441
F3	1.3003	2.1374		2.1252	2.1252	2.9624
F4	1.3167	2.1914	2.1252		2.1134	2.4061
F5	1.3167	2.1914	2.1252	2.1134		2.4061
H6	1.8747	0.9441	2.9624	2.4061	2.4061

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	110.109	O2	C1	F3	108.867
O2	C1	F4	111.957	O2	C1	F5	111.957
F3	C1	F4	108.602	F3	C1	F5	108.602
F4	C1	F5	106.748

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: HF/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	0.910
2	O	-0.399
3	F	-0.243
4	F	-0.272
5	F	-0.272
6	H	0.274

	x	y	z	Total
	-2.086	-0.424	0.000	2.128
CHELPG
AIM
ESP

	x	y	z
x	2.289	0.046	0.000
y	0.046	2.009	0.000
z	0.000	0.000	1.912

<r²>	80.046
(<r²>)^1/2	8.947

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: HF/6-311G**

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)