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	hartrees
Energy at 0K	-411.679110
Energy at 298.15K	-411.682406
HF Energy	-411.679110
Nuclear repulsion energy	209.915242

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4158	3765	123.39
2	A'	1567	1419	252.09
3	A'	1461	1323	524.12
4	A'	1251	1133	152.84
5	A'	1002	908	2.85
6	A'	698	632	9.11
7	A'	659	597	18.96
8	A'	482	436	4.25
9	A"	1374	1244	412.36
10	A"	683	619	8.89
11	A"	492	445	12.51
12	A"	242	219	125.84

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	0.019	0.000
O2	-1.334	0.073	0.000
F3	0.459	1.229	0.000
F4	0.459	-0.609	1.054
F5	0.459	-0.609	-1.054
H6	-1.696	-0.798	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3308	1.2965	1.3113	1.3113	1.8779
O2	1.3308		2.1339	2.1892	2.1892	0.9435
F3	1.2965	2.1339		2.1191	2.1191	2.9588
F4	1.3113	2.1892	2.1191		2.1072	2.4060
F5	1.3113	2.1892	2.1191	2.1072		2.4060
H6	1.8779	0.9435	2.9588	2.4060	2.4060

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	110.163	O2	C1	F3	108.615
O2	C1	F4	111.904	O2	C1	F5	111.904
F3	C1	F4	108.698	F3	C1	F5	108.698
F4	C1	F5	106.929

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: HF/6-31G(2df,p)

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	0.760
2	O	-0.532
3	F	-0.181
4	F	-0.203
5	F	-0.203
6	H	0.360

	x	y	z	Total
	-1.250	-1.482	0.000	1.939
CHELPG
AIM
ESP

	x	y	z
x	2.584	0.136	0.000
y	0.136	2.512	0.000
z	0.000	0.000	2.308

<r²>	79.412
(<r²>)^1/2	8.911

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)