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	hartrees
Energy at 0K	-413.274987
Energy at 298.15K	-413.278059
HF Energy	-413.274987
Nuclear repulsion energy	206.279137

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3857	3707	96.98
2	A'	1427	1372	191.50
3	A'	1308	1257	524.24
4	A'	1121	1077	177.47
5	A'	916	880	5.54
6	A'	639	614	4.78
7	A'	605	582	15.23
8	A'	442	425	4.08
9	A"	1197	1151	393.31
10	A"	625	601	2.64
11	A"	451	434	13.46
12	A"	223	214	112.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.022	0.000
O2	-1.036	0.873	0.000
F3	1.120	0.726	0.000
F4	0.003	-0.779	1.074
F5	0.003	-0.779	-1.074
H6	-1.854	0.367	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3422	1.3206	1.3400	1.3400	1.8885
O2	1.3422		2.1609	2.2271	2.2271	0.9621
F3	1.3206	2.1609		2.1606	2.1606	2.9960
F4	1.3400	2.2271	2.1606		2.1480	2.4319
F5	1.3400	2.2271	2.1606	2.1480		2.4319
H6	1.8885	0.9621	2.9960	2.4319	2.4319

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	108.966	O2	C1	F3	108.486
O2	C1	F4	112.263	O2	C1	F5	112.263
F3	C1	F4	108.587	F3	C1	F5	108.587
F4	C1	F5	106.540

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: HSEh1PBE/cc-pVTZ

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	0.473
2	O	-0.243
3	F	-0.130
4	F	-0.160
5	F	-0.160
6	H	0.221

	x	y	z	Total
	-1.935	-0.313	0.000	1.960
CHELPG
AIM
ESP

	x	y	z
x	2.993	0.011	0.000
y	0.011	2.710	0.000
z	0.000	0.000	2.596

<r²>	81.921
(<r²>)^1/2	9.051

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)