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	hartrees
Energy at 0K	-428.315372
Energy at 298.15K	-428.316698
Nuclear repulsion energy	230.019729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2623	2368	25.81
2	A₁	1360	1228	403.63
3	A₁	839	757	5.83
4	A₁	546	493	20.12
5	E	1353	1222	330.47
5	E	1353	1222	330.47
6	E	682	616	4.45
6	E	682	616	4.45
7	E	479	433	6.95
7	E	479	433	6.95
8	E	207	187	7.18
8	E	207	187	7.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.303
C2	0.000	0.000	1.155
N3	0.000	0.000	2.295
F4	0.000	1.267	-0.784
F5	1.097	-0.633	-0.784
F6	-1.097	-0.633	-0.784

	C1	C2	N3	F4	F5	F6
C1		1.4574	2.5981	1.3552	1.3552	1.3552
C2	1.4574		1.1407	2.3163	2.3163	2.3163
N3	2.5981	1.1407		3.3302	3.3302	3.3302
F4	1.3552	2.3163	3.3302		2.1940	2.1940
F5	1.3552	2.3163	3.3302	2.1940		2.1940
F6	1.3552	2.3163	3.3302	2.1940	2.1940

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	F4	110.824
C2	C1	F5	110.824	C2	C1	F6	110.824
F4	C1	F5	108.085	F4	C1	F6	108.085
F5	C1	F6	108.085

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

using model chemistry: HF/6-31G

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	CHELPG
1	C	1.253	1.085
2	C	0.042	0.238
3	N	-0.197	-0.339
4	F	-0.366	-0.328
5	F	-0.366	-0.328
6	F	-0.366	-0.328

<r²>	126.902
(<r²>)^1/2	11.265

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

using model chemistry: HF/6-31G

States and conformations

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