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	hartrees
Energy at 0K	-428.481065
Energy at 298.15K	-428.482529
Nuclear repulsion energy	234.432389

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2664	2405	16.30
2	A₁	1379	1245	433.92
3	A₁	889	803	10.29
4	A₁	565	510	7.22
5	E	1419	1281	362.19
5	E	1419	1281	362.19
6	E	696	628	0.77
6	E	696	628	0.77
7	E	517	467	6.06
7	E	517	467	6.06
8	E	219	198	8.65
8	E	219	198	8.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.329
C2	0.000	0.000	1.158
N3	0.000	0.000	2.289
F4	0.000	1.230	-0.778
F5	1.065	-0.615	-0.778
F6	-1.065	-0.615	-0.778

	C1	C2	N3	F4	F5	F6
C1		1.4873	2.6182	1.3093	1.3093	1.3093
C2	1.4873		1.1308	2.2935	2.2935	2.2935
N3	2.6182	1.1308		3.3041	3.3041	3.3041
F4	1.3093	2.2935	3.3041		2.1305	2.1305
F5	1.3093	2.2935	3.3041	2.1305		2.1305
F6	1.3093	2.2935	3.3041	2.1305	2.1305

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	F4	110.030
C2	C1	F5	110.030	C2	C1	F6	110.030
F4	C1	F5	108.907	F4	C1	F6	108.907
F5	C1	F6	108.907

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

using model chemistry: HF/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	CHELPG
1	C	1.246	0.776
2	C	0.155	0.232
3	N	-0.404	-0.355
4	F	-0.332	-0.217
5	F	-0.332	-0.218
6	F	-0.332	-0.218

<r²>	123.217
(<r²>)^1/2	11.100

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

using model chemistry: HF/6-31G**

States and conformations

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