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	hartrees
Energy at 0K	-429.432878
Energy at 298.15K	-429.434076
HF Energy	-428.489961
Nuclear repulsion energy	230.817927

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2473	2304	35.54
2	A₁	1293	1205	353.21
3	A₁	827	771	4.07
4	A₁	531	495	8.66
5	E	1277	1189	336.40
5	E	1277	1189	336.40
6	E	633	589	1.43
6	E	633	589	1.43
7	E	471	439	3.39
7	E	471	439	3.39
8	E	193	180	6.35
8	E	193	180	6.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.291
C2	0.000	0.000	1.133
N3	0.000	0.000	2.333
F4	0.000	1.339	-0.792
F5	1.160	-0.670	-0.792
F6	-1.160	-0.670	-0.792

	C1	C2	N3	F4	F5	F6
C1		1.4236	2.6241	1.4300	1.4300	1.4300
C2	1.4236		1.2005	2.3447	2.3447	2.3447
N3	2.6241	1.2005		3.4000	3.4000	3.4000
F4	1.4300	2.3447	3.4000		2.3200	2.3200
F5	1.4300	2.3447	3.4000	2.3200		2.3200
F6	1.4300	2.3447	3.4000	2.3200	2.3200

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	F4	110.505
C2	C1	F5	110.505	C2	C1	F6	110.505
F4	C1	F5	108.418	F4	C1	F6	108.418
F5	C1	F6	108.418

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

using model chemistry: MP3=FULL/6-31+G**

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: MP3=FULL/6-31+G**

States and conformations

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