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	hartrees
Energy at 0K	-429.624987
Energy at 298.15K	-429.626186
HF Energy	-428.584310
Nuclear repulsion energy	230.978461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2197	2088	66.11
2	A₁	1267	1204	353.18
3	A₁	821	780	3.65
4	A₁	531	504	6.80
5	E	1251	1189	343.48
5	E	1251	1189	343.48
6	E	635	604	0.96
6	E	635	604	0.96
7	E	474	450	2.73
7	E	474	450	2.73
8	E	190	180	6.18
8	E	190	180	6.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.328
C2	0.000	0.000	1.153
N3	0.000	0.000	2.326
F4	0.000	1.250	-0.786
F5	1.082	-0.625	-0.786
F6	-1.082	-0.625	-0.786

	C1	C2	N3	F4	F5	F6
C1		1.4808	2.6539	1.3311	1.3311	1.3311
C2	1.4808		1.1731	2.3068	2.3068	2.3068
N3	2.6539	1.1731		3.3537	3.3537	3.3537
F4	1.3311	2.3068	3.3537		2.1646	2.1646
F5	1.3311	2.3068	3.3537	2.1646		2.1646
F6	1.3311	2.3068	3.3537	2.1646	2.1646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	F4	110.135
C2	C1	F5	110.135	C2	C1	F6	110.135
F4	C1	F5	108.800	F4	C1	F6	108.800
F5	C1	F6	108.800

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

using model chemistry: MP2/6-311G**

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: MP2/6-311G**

States and conformations

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