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	hartrees
Energy at 0K	-411.668205
Energy at 298.15K	-411.671497
HF Energy	-411.668205
Nuclear repulsion energy	208.697640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4158	3759	148.42
2	A'	1550	1402	271.80
3	A'	1465	1324	594.46
4	A'	1233	1115	171.85
5	A'	989	895	6.20
6	A'	688	622	10.42
7	A'	651	588	21.66
8	A'	478	432	4.58
9	A"	1347	1218	480.16
10	A"	677	612	10.08
11	A"	491	444	15.88
12	A"	258	234	143.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.022	0.000
O2	-1.030	0.856	0.000
F3	1.110	0.717	0.000
F4	0.004	-0.768	1.061
F5	0.004	-0.768	-1.061
H6	-1.848	0.379	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3285	1.3062	1.3227	1.3227	1.8857
O2	1.3285		2.1446	2.1983	2.1983	0.9465
F3	1.3062	2.1446		2.1340	2.1340	2.9768
F4	1.3227	2.1983	2.1340		2.1217	2.4228
F5	1.3227	2.1983	2.1340	2.1217		2.4228
H6	1.8857	0.9465	2.9768	2.4228	2.4228

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	110.851	O2	C1	F3	108.967
O2	C1	F4	112.024	O2	C1	F5	112.024
F3	C1	F4	108.528	F3	C1	F5	108.528
F4	C1	F5	106.649

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: HF/6-31+G**

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	1.525
2	O	-0.623
3	F	-0.420
4	F	-0.440
5	F	-0.440
6	H	0.398

	x	y	z	Total
	-2.119	-0.404	0.000	2.157
CHELPG
AIM
ESP

	x	y	z
x	2.747	-0.001	0.000
y	-0.001	2.555	0.000
z	0.000	0.000	2.477

<r²>	80.713
(<r²>)^1/2	8.984

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: HF/6-31+G**

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)