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	hartrees
Energy at 0K	-429.630790
Energy at 298.15K	-429.632026
Nuclear repulsion energy	231.424472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2354	2246	41.67
2	A₁	1277	1219	356.02
3	A₁	826	788	5.46
4	A₁	532	508	6.60
5	E	1282	1223	338.88
5	E	1282	1223	338.88
6	E	638	609	1.31
6	E	638	609	1.31
7	E	479	457	3.14
7	E	479	457	3.14
8	E	195	186	6.40
8	E	195	186	6.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.330
C2	0.000	0.000	1.160
N3	0.000	0.000	2.318
F4	0.000	1.247	-0.785
F5	1.080	-0.624	-0.785
F6	-1.080	-0.624	-0.785

	C1	C2	N3	F4	F5	F6
C1		1.4893	2.6482	1.3281	1.3281	1.3281
C2	1.4893		1.1588	2.3107	2.3107	2.3107
N3	2.6482	1.1588		3.3452	3.3452	3.3452
F4	1.3281	2.3107	3.3452		2.1607	2.1607
F5	1.3281	2.3107	3.3452	2.1607		2.1607
F6	1.3281	2.3107	3.3452	2.1607	2.1607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	F4	110.066
C2	C1	F5	110.066	C2	C1	F6	110.066
F4	C1	F5	108.869	F4	C1	F6	108.869
F5	C1	F6	108.870

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

using model chemistry: QCISD/6-311G**

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: QCISD/6-311G**

States and conformations

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