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	hartrees
Energy at 0K	-413.371425
Energy at 298.15K	-413.374484
HF Energy	-413.371425
Nuclear repulsion energy	205.895136

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3892	3703	86.90
2	A'	1456	1385	208.42
3	A'	1343	1278	520.29
4	A'	1142	1087	165.53
5	A'	921	877	4.46
6	A'	635	605	5.39
7	A'	601	572	17.99
8	A'	440	418	4.10
9	A"	1249	1188	396.09
10	A"	623	593	5.89
11	A"	451	430	18.58
12	A"	226	215	118.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.023	0.000
O2	-1.039	0.870	0.000
F3	1.120	0.733	0.000
F4	0.004	-0.780	1.076
F5	0.004	-0.780	-1.076
H6	-1.855	0.357	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3439	1.3235	1.3428	1.3428	1.8880
O2	1.3439		2.1641	2.2294	2.2294	0.9635
F3	1.3235	2.1641		2.1669	2.1669	2.9987
F4	1.3428	2.2294	2.1669		2.1528	2.4298
F5	1.3428	2.2294	2.1669	2.1528		2.4298
H6	1.8880	0.9635	2.9987	2.4298	2.4298

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	108.696	O2	C1	F3	108.445
O2	C1	F4	112.152	O2	C1	F5	112.152
F3	C1	F4	108.715	F3	C1	F5	108.715
F4	C1	F5	106.562

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: mPW1PW91/6-31G**

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	0.966
2	O	-0.517
3	F	-0.252
4	F	-0.274
5	F	-0.274
6	H	0.352

	x	y	z	Total
	-1.917	-0.450	0.000	1.969
CHELPG
AIM
ESP

	x	y	z
x	2.661	0.012	0.000
y	0.012	2.309	0.000
z	0.000	0.000	2.136

<r²>	81.790
(<r²>)^1/2	9.044

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)