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	hartrees
Energy at 0K	-429.417093
Energy at 298.15K	-429.418220
HF Energy	-428.472231
Nuclear repulsion energy	230.030872

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2217	2089	62.26
2	A₁	1283	1209	324.83
3	A₁	818	771	3.40
4	A₁	525	495	7.89
5	E	1274	1201	309.41
5	E	1274	1201	309.41
6	E	626	590	1.10
6	E	626	590	1.10
7	E	463	437	3.00
7	E	463	437	3.00
8	E	185	175	6.29
8	E	185	175	6.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.296
C2	0.000	0.000	1.126
N3	0.000	0.000	2.355
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		1.4214	2.6504	1.4192	1.4192	1.4192
C2	1.4214		1.2290	2.3353	2.3353	2.3353
N3	2.6504	1.2290		3.4183	3.4183	3.4183
F4	1.4192	2.3353	3.4183		2.3010	2.3010
F5	1.4192	2.3353	3.4183	2.3010		2.3010
F6	1.4192	2.3353	3.4183	2.3010	2.3010

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	F4	110.593
C2	C1	F5	110.593	C2	C1	F6	110.593
F4	C1	F5	108.326	F4	C1	F6	108.326
F5	C1	F6	108.326

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

using model chemistry: MP2=FULL/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=FULL/6-31G*

States and conformations

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