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	hartrees
Energy at 0K	-411.683341
Energy at 298.15K	-411.686343
HF Energy	-411.683341
Nuclear repulsion energy	206.356677

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3738	3699	104.47
2	A'	1390	1376	209.31
3	A'	1294	1281	546.53
4	A'	1075	1064	181.14
5	A'	905	895	10.05
6	A'	626	619	4.65
7	A'	591	585	19.15
8	A'	435	430	4.50
9	A"	1167	1155	417.67
10	A"	612	605	3.43
11	A"	447	443	18.89
12	A"	210	208	118.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.026	0.000
O2	-1.029	0.872	0.000
F3	1.119	0.727	0.000
F4	0.001	-0.780	1.074
F5	0.001	-0.780	-1.074
H6	-1.857	0.358	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3332	1.3198	1.3430	1.3430	1.8868
O2	1.3332		2.1537	2.2237	2.2237	0.9739
F3	1.3198	2.1537		2.1621	2.1621	2.9986
F4	1.3430	2.2237	2.1621		2.1487	2.4288
F5	1.3430	2.2237	2.1621	2.1487		2.4288
H6	1.8868	0.9739	2.9986	2.4288	2.4288

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	108.737	O2	C1	F3	108.541
O2	C1	F4	112.386	O2	C1	F5	112.386
F3	C1	F4	108.572	F3	C1	F5	108.572
F4	C1	F5	106.256

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: SVWN/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	0.487
2	O	-0.297
3	F	-0.136
4	F	-0.167
5	F	-0.167
6	H	0.280

	x	y	z	Total
	-2.061	-0.346	0.000	2.090
CHELPG
AIM
ESP

	x	y	z
x	2.741	0.021	0.000
y	0.021	2.369	0.000
z	0.000	0.000	2.230

<r²>	81.893
(<r²>)^1/2	9.049

All results from a given calculation for CF3OH (trifluoromethanol)

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

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)