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	hartrees
Energy at 0K	-407.250848
Energy at 298.15K	-407.253249
HF Energy	-407.250848
Nuclear repulsion energy	196.102406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3811	3361	17.53
2	A'	1558	1374	68.22
3	A'	1281	1130	152.45
4	A'	1217	1074	157.78
5	A'	876	772	1.30
6	A'	545	481	8.11
7	A'	517	456	12.42
8	A'	368	325	2.47
9	A"	1319	1163	183.76
10	A"	536	473	10.32
11	A"	378	333	11.82
12	A"	176	155	62.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	0.014	0.000
O2	-1.436	0.105	0.000
F3	0.486	1.314	0.000
F4	0.486	-0.659	1.127
F5	0.486	-0.659	-1.127
H6	-1.710	-0.878	0.000

	C1	O2	F3	F4	F5	H6
C1		1.4495	1.3846	1.3965	1.3965	1.9381
O2	1.4495		2.2712	2.3559	2.3559	1.0198
F3	1.3846	2.2712		2.2727	2.2727	3.1031
F4	1.3965	2.3559	2.2727		2.2548	2.4787
F5	1.3965	2.3559	2.2727	2.2548		2.4787
H6	1.9381	1.0198	3.1031	2.4787	2.4787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	102.010	O2	C1	F3	106.502
O2	C1	F4	111.728	O2	C1	F5	111.728
F3	C1	F4	109.607	F3	C1	F5	109.607
F4	C1	F5	107.659

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: PBE1PBE/STO-3G

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	0.354
2	O	-0.252
3	F	-0.089
4	F	-0.103
5	F	-0.103
6	H	0.193

	x	y	z	Total
	-0.381	-1.230	0.000	1.288
CHELPG
AIM
ESP

	x	y	z
x	1.592	0.262	0.000
y	0.262	1.656	0.000
z	0.000	0.000	1.162

<r²>	87.017
(<r²>)^1/2	9.328

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: PBE1PBE/STO-3G

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)