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	hartrees
Energy at 0K	-430.022670
Energy at 298.15K	-430.023832
HF Energy	-430.022670
Nuclear repulsion energy	231.585145

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2429	2309	23.62
2	A₁	1269	1206	335.97
3	A₁	829	787	5.45
4	A₁	525	498	6.31
5	E	1282	1219	308.01
5	E	1282	1219	308.01
6	E	634	602	0.61
6	E	634	602	0.61
7	E	467	444	3.26
7	E	467	444	3.26
8	E	191	181	6.08
8	E	191	181	6.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.328
C2	0.000	0.000	1.154
N3	0.000	0.000	2.310
F4	0.000	1.250	-0.782
F5	1.082	-0.625	-0.782
F6	-1.082	-0.625	-0.782

	C1	C2	N3	F4	F5	F6
C1		1.4821	2.6379	1.3296	1.3296	1.3296
C2	1.4821		1.1559	2.3044	2.3044	2.3044
N3	2.6379	1.1559		3.3350	3.3350	3.3350
F4	1.3296	2.3044	3.3350		2.1645	2.1645
F5	1.3296	2.3044	3.3350	2.1645		2.1645
F6	1.3296	2.3044	3.3350	2.1645	2.1645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	F4	109.968
C2	C1	F5	109.968	C2	C1	F6	109.968
F4	C1	F5	108.970	F4	C1	F6	108.970
F5	C1	F6	108.970

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

using model chemistry: PBE1PBE/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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All results from a given calculation for CF3CN (Acetonitrile, trifluoro-)

using model chemistry: PBE1PBE/6-31G*

States and conformations

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