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	hartrees
Energy at 0K	-429.465161
Energy at 298.15K	-429.466322
HF Energy	-428.495250
Nuclear repulsion energy	229.930465

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2184	2080	65.45
2	A₁	1264	1204	350.56
3	A₁	816	777	3.47
4	A₁	528	503	7.24
5	E	1258	1199	341.53
5	E	1258	1199	341.53
6	E	627	598	1.38
6	E	627	598	1.38
7	E	467	445	2.45
7	E	467	445	2.45
8	E	185	176	5.70
8	E	185	176	5.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.331
C2	0.000	0.000	1.157
N3	0.000	0.000	2.341
F4	0.000	1.254	-0.791
F5	1.086	-0.627	-0.791
F6	-1.086	-0.627	-0.791

	C1	C2	N3	F4	F5	F6
C1		1.4883	2.6726	1.3355	1.3355	1.3355
C2	1.4883		1.1843	2.3165	2.3165	2.3165
N3	2.6726	1.1843		3.3738	3.3738	3.3738
F4	1.3355	2.3165	3.3738		2.1719	2.1719
F5	1.3355	2.3165	3.3738	2.1719		2.1719
F6	1.3355	2.3165	3.3738	2.1719	2.1719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	F4	110.126
C2	C1	F5	110.126	C2	C1	F6	110.126
F4	C1	F5	108.809	F4	C1	F6	108.809
F5	C1	F6	108.809

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

using model chemistry: MP2/cc-pVDZ

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: MP2/cc-pVDZ

States and conformations

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