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	hartrees
Energy at 0K	-429.396310
Energy at 298.15K	-429.397414
HF Energy	-428.471644
Nuclear repulsion energy	229.773142

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2209	2083	62.92
2	A₁	1280	1207	325.27
3	A₁	816	770	3.37
4	A₁	524	494	7.86
5	E	1272	1200	309.72
5	E	1272	1200	309.72
6	E	625	589	1.13
6	E	625	589	1.13
7	E	459	433	2.84
7	E	459	433	2.84
8	E	181	171	6.27
8	E	181	171	6.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.296
C2	0.000	0.000	1.127
N3	0.000	0.000	2.356
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		1.4227	2.6522	1.4192	1.4192	1.4192
C2	1.4227		1.2294	2.3365	2.3365	2.3365
N3	2.6522	1.2294		3.4201	3.4201	3.4201
F4	1.4192	2.3365	3.4201		2.3009	2.3009
F5	1.4192	2.3365	3.4201	2.3009		2.3009
F6	1.4192	2.3365	3.4201	2.3009	2.3009

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	F4	110.604
C2	C1	F5	110.604	C2	C1	F6	110.604
F4	C1	F5	108.316	F4	C1	F6	108.316
F5	C1	F6	108.316

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

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

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