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	hartrees
Energy at 0K	-429.876684
Energy at 298.15K	-429.877873
HF Energy	-428.636280
Nuclear repulsion energy	231.384743

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2198	2087	59.99
2	A₁	1264	1200	324.99
3	A₁	824	782	4.13
4	A₁	530	503	5.86
5	E	1243	1180	313.04
5	E	1243	1180	313.04
6	E	632	600	0.61
6	E	632	600	0.61
7	E	469	446	2.83
7	E	469	446	2.83
8	E	188	179	6.55
8	E	188	179	6.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.294
C2	0.000	0.000	1.126
N3	0.000	0.000	2.354
F4	0.000	1.328	-0.795
F5	1.150	-0.664	-0.795
F6	-1.150	-0.664	-0.795

	C1	C2	N3	F4	F5	F6
C1		1.4195	2.6482	1.4192	1.4192	1.4192
C2	1.4195		1.2287	2.3349	2.3349	2.3349
N3	2.6482	1.2287		3.4179	3.4179	3.4179
F4	1.4192	2.3349	3.4179		2.2997	2.2997
F5	1.4192	2.3349	3.4179	2.2997		2.2997
F6	1.4192	2.3349	3.4179	2.2997	2.2997

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	F4	110.684
C2	C1	F5	110.684	C2	C1	F6	110.684
F4	C1	F5	108.232	F4	C1	F6	108.232
F5	C1	F6	108.232

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

using model chemistry: MP2/cc-pVTZ

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-pVTZ

States and conformations

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