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	hartrees
Energy at 0K	-92.616856
Energy at 298.15K	-92.617648
HF Energy	-92.034085
Nuclear repulsion energy	117.728571

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2011	1943	107.49
2	A₁	1172	1132	270.88
3	A₁	710	686	0.11
4	A₁	474	458	16.39
5	E	1063	1027	299.89
5	E	1063	1027	299.89
6	E	566	547	2.44
6	E	566	547	2.44
7	E	407	393	2.98
7	E	407	393	2.98
8	E	174	168	5.74
8	E	174	168	5.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.310
C2	0.000	0.000	1.197
N3	0.000	0.000	2.424
F4	0.000	1.320	-0.825
F5	1.144	-0.660	-0.825
F6	-1.144	-0.660	-0.825

	C1	C2	N3	F4	F5	F6
C1		1.5071	2.7349	1.4173	1.4173	1.4173
C2	1.5071		1.2278	2.4150	2.4150	2.4150
N3	2.7349	1.2278		3.5079	3.5079	3.5079
F4	1.4173	2.4150	3.5079		2.2871	2.2871
F5	1.4173	2.4150	3.5079	2.2871		2.2871
F6	1.4173	2.4150	3.5079	2.2871	2.2871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	F4	111.307
C2	C1	F5	111.307	C2	C1	F6	111.307
F4	C1	F5	107.575	F4	C1	F6	107.575
F5	C1	F6	107.575

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

using model chemistry: MP2/CEP-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: MP2/CEP-31G

States and conformations

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