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	hartrees
Energy at 0K	-413.095688
Energy at 298.15K	-413.098610
HF Energy	-413.095688
Nuclear repulsion energy	203.169235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3667	3645	68.26
2	A'	1377	1369	166.59
3	A'	1263	1256	516.45
4	A'	1073	1067	188.27
5	A'	861	856	7.66
6	A'	603	600	3.57
7	A'	572	569	14.25
8	A'	421	418	3.75
9	A"	1140	1133	391.78
10	A"	588	584	1.73
11	A"	431	429	16.18
12	A"	213	212	99.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.025	0.000
O2	-1.045	0.889	0.000
F3	1.135	0.740	0.000
F4	0.000	-0.793	1.092
F5	0.000	-0.793	-1.092
H6	-1.864	0.352	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3565	1.3415	1.3639	1.3639	1.8924
O2	1.3565		2.1850	2.2614	2.2614	0.9796
F3	1.3415	2.1850		2.1976	2.1976	3.0238
F4	1.3639	2.2614	2.1976		2.1838	2.4447
F5	1.3639	2.2614	2.1976	2.1838		2.4447
H6	1.8924	0.9796	3.0238	2.4447	2.4447

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	107.109	O2	C1	F3	108.166
O2	C1	F4	112.461	O2	C1	F5	112.461
F3	C1	F4	108.639	F3	C1	F5	108.639
F4	C1	F5	106.362

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: PBEPBEultrafine/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	0.412
2	O	-0.161
3	F	-0.119
4	F	-0.150
5	F	-0.150
6	H	0.167

	x	y	z	Total
	-1.919	-0.288	0.000	1.940
CHELPG
AIM
ESP

	x	y	z
x	2.728	0.022	0.000
y	0.022	2.328	0.000
z	0.000	0.000	2.153

<r²>	83.676
(<r²>)^1/2	9.147

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)