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	hartrees
Energy at 0K	-428.402714
Energy at 298.15K	-428.404050
Nuclear repulsion energy	228.800310

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2599	2339	25.66
2	A₁	1325	1192	398.49
3	A₁	815	733	3.44
4	A₁	539	485	19.80
5	E	1264	1137	342.20
5	E	1264	1137	342.20
6	E	680	612	2.46
6	E	680	612	2.46
7	E	476	428	8.77
7	E	476	428	8.77
8	E	226	203	7.68
8	E	226	203	7.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.301
C2	0.000	0.000	1.166
N3	0.000	0.000	2.312
F4	0.000	1.271	-0.791
F5	1.101	-0.635	-0.791
F6	-1.101	-0.635	-0.791

	C1	C2	N3	F4	F5	F6
C1		1.4671	2.6129	1.3621	1.3621	1.3621
C2	1.4671		1.1458	2.3336	2.3336	2.3336
N3	2.6129	1.1458		3.3531	3.3531	3.3531
F4	1.3621	2.3336	3.3531		2.2014	2.2014
F5	1.3621	2.3336	3.3531	2.2014		2.2014
F6	1.3621	2.3336	3.3531	2.2014	2.2014

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	F4	111.084
C2	C1	F5	111.084	C2	C1	F6	111.084
F4	C1	F5	107.811	F4	C1	F6	107.811
F5	C1	F6	107.812

All results from a given calculation for CF₃CN (Acetonitrile, trifluoro-)

using model chemistry: HF/LANL2DZ

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	0.820
2	C	-0.060
3	N	0.028
4	F	-0.263
5	F	-0.263
6	F	-0.263

	x	y	z	Total
	0.000	0.000	-0.252	0.252
CHELPG
AIM
ESP

<r²>	128.554
(<r²>)^1/2	11.338

All results from a given calculation for CF3CN (Acetonitrile, trifluoro-)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for CF₃CN (Acetonitrile, trifluoro-)