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	hartrees
Energy at 0K	-413.532024
Energy at 298.15K	-413.535009
HF Energy	-413.532024
Nuclear repulsion energy	204.032448

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3794	3682	95.13
2	A'	1392	1351	165.06
3	A'	1269	1232	517.52
4	A'	1080	1048	191.80
5	A'	875	850	9.05
6	A'	613	594	4.00
7	A'	582	565	15.45
8	A'	425	412	3.91
9	A"	1126	1093	388.36
10	A"	600	582	1.68
11	A"	435	422	15.94
12	A"	230	224	108.83

Atom	x (Å)	y (Å)	z (Å)
C1	-0.001	0.026	0.000
O2	-1.040	0.886	0.000
F3	1.135	0.731	0.000
F4	-0.001	-0.789	1.087
F5	-0.001	-0.789	-1.087
H6	-1.868	0.384	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3490	1.3364	1.3584	1.3584	1.9016
O2	1.3490		2.1803	2.2507	2.2507	0.9684
F3	1.3364	2.1803		2.1863	2.1863	3.0230
F4	1.3584	2.2507	2.1863		2.1740	2.4585
F5	1.3584	2.2507	2.1863	2.1740		2.4585
H6	1.9016	0.9684	3.0230	2.4585	2.4585

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	109.184	O2	C1	F3	108.568
O2	C1	F4	112.470	O2	C1	F5	112.470
F3	C1	F4	108.444	F3	C1	F5	108.444
F4	C1	F5	106.301

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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	1.460
2	O	-0.355
3	F	-0.381
4	F	-0.412
5	F	-0.412
6	H	0.101

	x	y	z	Total
	-1.994	-0.222	0.000	2.006
CHELPG
AIM
ESP

	x	y	z
x	3.570	-0.013	0.000
y	-0.013	3.343	0.000
z	0.000	0.000	3.257

<r²>	83.819
(<r²>)^1/2	9.155

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)