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	hartrees
Energy at 0K	-410.803291
Energy at 298.15K	-410.806008
HF Energy	-410.803291
Nuclear repulsion energy	200.034124

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3423	3392	25.03
2	A'	1417	1404	148.17
3	A'	1227	1216	377.52
4	A'	1077	1068	251.64
5	A'	830	822	1.25
6	A'	575	569	4.49
7	A'	545	540	21.60
8	A'	399	395	4.07
9	A"	1199	1188	345.47
10	A"	570	565	11.64
11	A"	411	408	24.17
12	A"	142	141	125.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.021	0.000
O2	-1.058	0.899	0.000
F3	1.146	0.761	0.000
F4	0.003	-0.808	1.109
F5	0.003	-0.808	-1.109
H6	-1.920	0.386	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3768	1.3614	1.3843	1.3843	1.9570
O2	1.3768		2.2075	2.2951	2.2951	1.0034
F3	1.3614	2.2075		2.2353	2.2353	3.0883
F4	1.3843	2.2951	2.2353		2.2172	2.5201
F5	1.3843	2.2951	2.2353	2.2172		2.5201
H6	1.9570	1.0034	3.0883	2.5201	2.5201

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	109.617	O2	C1	F3	107.450
O2	C1	F4	112.450	O2	C1	F5	112.450
F3	C1	F4	108.998	F3	C1	F5	108.998
F4	C1	F5	106.425

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: PBEPBE/3-21G

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	0.907
2	O	-0.541
3	F	-0.241
4	F	-0.251
5	F	-0.251
6	H	0.378

	x	y	z	Total
	-2.120	-0.533	0.000	2.186
CHELPG
AIM
ESP

	x	y	z
x	2.432	0.056	0.000
y	0.056	1.903	0.000
z	0.000	0.000	1.645

<r²>	85.836
(<r²>)^1/2	9.265

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)