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	hartrees
Energy at 0K	-413.432094
Energy at 298.15K	-413.435187
HF Energy	-413.432094
Nuclear repulsion energy	205.646232

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3816	3673	66.98
2	A'	1425	1371	192.10
3	A'	1307	1258	581.00
4	A'	1116	1074	205.16
5	A'	903	870	7.97
6	A'	633	609	4.77
7	A'	600	577	18.26
8	A'	442	425	4.61
9	A"	1184	1140	448.48
10	A"	619	596	4.32
11	A"	458	441	26.77
12	A"	257	248	127.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.025	0.000
O2	-1.038	0.873	0.000
F3	1.122	0.732	0.000
F4	0.003	-0.782	1.078
F5	0.003	-0.782	-1.078
H6	-1.861	0.371	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3424	1.3236	1.3465	1.3465	1.8956
O2	1.3424		2.1641	2.2325	2.2325	0.9641
F3	1.3236	2.1641		2.1693	2.1693	3.0044
F4	1.3465	2.2325	2.1693		2.1557	2.4424
F5	1.3465	2.2325	2.1693	2.1557		2.4424
H6	1.8956	0.9641	3.0044	2.4424	2.4424

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	109.450	O2	C1	F3	108.532
O2	C1	F4	112.250	O2	C1	F5	112.250
F3	C1	F4	108.672	F3	C1	F5	108.672
F4	C1	F5	106.354

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: B3PW91/6-311G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.675
2	O	-0.508
3	F	-0.175
4	F	-0.206
5	F	-0.206
6	H	0.421

	x	y	z	Total
	-2.091	-0.434	0.000	2.135
CHELPG
AIM
ESP

<r²>	82.351
(<r²>)^1/2	9.075

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)