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	hartrees
Energy at 0K	-407.278052
Energy at 298.15K	-407.280446
HF Energy	-407.278052
Nuclear repulsion energy	195.965417

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3802	3358	17.86
2	A'	1556	1374	67.35
3	A'	1277	1127	151.17
4	A'	1214	1072	159.29
5	A'	873	771	1.33
6	A'	544	480	7.95
7	A'	515	455	12.47
8	A'	367	324	2.46
9	A"	1313	1160	183.48
10	A"	534	472	10.18
11	A"	377	333	11.93
12	A"	177	156	62.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	0.014	0.000
O2	-1.437	0.105	0.000
F3	0.487	1.315	0.000
F4	0.487	-0.660	1.128
F5	0.487	-0.660	-1.128
H6	-1.711	-0.878	0.000

	C1	O2	F3	F4	F5	H6
C1		1.4506	1.3855	1.3975	1.3975	1.9391
O2	1.4506		2.2728	2.3577	2.3577	1.0203
F3	1.3855	2.2728		2.2742	2.2742	3.1048
F4	1.3975	2.3577	2.2742		2.2563	2.4803
F5	1.3975	2.3577	2.2742	2.2563		2.4803
H6	1.9391	1.0203	3.1048	2.4803	2.4803

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	101.988	O2	C1	F3	106.498
O2	C1	F4	111.734	O2	C1	F5	111.734
F3	C1	F4	109.604	F3	C1	F5	109.604
F4	C1	F5	107.656

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: HSEh1PBE/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	0.355
2	O	-0.251
3	F	-0.089
4	F	-0.104
5	F	-0.104
6	H	0.193

	x	y	z	Total
	-0.381	-1.227	0.000	1.285
CHELPG
AIM
ESP

	x	y	z
x	1.599	0.263	0.000
y	0.263	1.661	0.000
z	0.000	0.000	1.167

<r²>	87.120
(<r²>)^1/2	9.334

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: HSEh1PBE/STO-3G

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)