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	hartrees
Energy at 0K	-430.108362
Energy at 298.15K	-430.109483
HF Energy	-429.802918
Nuclear repulsion energy	230.456517

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2322	2204	38.04
2	A₁	1262	1198	331.44
3	A₁	815	773	4.11
4	A₁	521	495	6.86
5	E	1259	1195	305.07
5	E	1259	1195	305.08
6	E	626	594	0.72
6	E	626	594	0.72
7	E	461	437	3.04
7	E	461	437	3.04
8	E	187	178	6.18
8	E	187	178	6.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.326
C2	0.000	0.000	1.155
N3	0.000	0.000	2.321
F4	0.000	1.256	-0.786
F5	1.088	-0.628	-0.786
F6	-1.088	-0.628	-0.786

	C1	C2	N3	F4	F5	F6
C1		1.4814	2.6470	1.3375	1.3375	1.3375
C2	1.4814		1.1656	2.3120	2.3120	2.3120
N3	2.6470	1.1656		3.3509	3.3509	3.3509
F4	1.3375	2.3120	3.3509		2.1755	2.1755
F5	1.3375	2.3120	3.3509	2.1755		2.1755
F6	1.3375	2.3120	3.3509	2.1755	2.1755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	F4	110.100
C2	C1	F5	110.100	C2	C1	F6	110.100
F4	C1	F5	108.836	F4	C1	F6	108.836
F5	C1	F6	108.836

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

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	1.057
2	C	0.220
3	N	-0.423
4	F	-0.285
5	F	-0.285
6	F	-0.285

<r²>	126.073
(<r²>)^1/2	11.228

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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