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	hartrees
Energy at 0K	-93.174600
Energy at 298.15K	-93.175662
HF Energy	-92.233966
Nuclear repulsion energy	122.496593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2136	2035	72.74
2	A₁	1244	1186	343.45
3	A₁	802	764	3.41
4	A₁	517	493	6.52
5	E	1222	1165	353.97
5	E	1222	1165	353.97
6	E	612	583	1.61
6	E	612	583	1.61
7	E	451	430	1.77
7	E	451	430	1.77
8	E	178	170	5.55
8	E	178	170	5.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.282
C2	0.000	0.000	1.216
N3	0.000	0.000	2.401
F4	0.000	1.263	-0.750
F5	1.094	-0.631	-0.750
F6	-1.094	-0.631	-0.750

	C1	C2	N3	F4	F5	F6
C1		1.4973	2.6829	1.3467	1.3467	1.3467
C2	1.4973		1.1856	2.3359	2.3359	2.3359
N3	2.6829	1.1856		3.3944	3.3944	3.3944
F4	1.3467	2.3359	3.3944		2.1873	2.1873
F5	1.3467	2.3359	3.3944	2.1873		2.1873
F6	1.3467	2.3359	3.3944	2.1873	2.1873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	F4	110.327
C2	C1	F5	110.327	C2	C1	F6	110.327
F4	C1	F5	108.602	F4	C1	F6	108.602
F5	C1	F6	108.602

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

using model chemistry: MP2/CEP-121G*

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/CEP-121G*

States and conformations

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