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	hartrees
Energy at 0K	-430.372356
Energy at 298.15K	-430.373542
HF Energy	-429.970573
Nuclear repulsion energy	231.419192

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2307	2214	38.28
2	A₁	1243	1193	331.37
3	A₁	816	783	4.07
4	A₁	525	504	5.54
5	E	1215	1166	310.46
5	E	1215	1166	310.47
6	E	630	605	0.25
6	E	630	605	0.25
7	E	467	448	3.18
7	E	467	448	3.18
8	E	193	185	6.64
8	E	193	185	6.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.291
C2	0.000	0.000	1.127
N3	0.000	0.000	2.340
F4	0.000	1.333	-0.793
F5	1.154	-0.666	-0.793
F6	-1.154	-0.666	-0.793

	C1	C2	N3	F4	F5	F6
C1		1.4180	2.6308	1.4244	1.4244	1.4244
C2	1.4180		1.2128	2.3374	2.3374	2.3374
N3	2.6308	1.2128		3.4047	3.4047	3.4047
F4	1.4244	2.3374	3.4047		2.3087	2.3087
F5	1.4244	2.3374	3.4047	2.3087		2.3087
F6	1.4244	2.3374	3.4047	2.3087	2.3087

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	F4	110.641
C2	C1	F5	110.641	C2	C1	F6	110.641
F4	C1	F5	108.277	F4	C1	F6	108.277
F5	C1	F6	108.277

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

using model chemistry: B2PLYP/cc-pVTZ

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	0.646
2	C	-0.152
3	N	-0.008
4	F	-0.162
5	F	-0.162
6	F	-0.162

<r²>	125.666
(<r²>)^1/2	11.210

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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