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	hartrees
Energy at 0K	-430.467065
Energy at 298.15K	-430.467991
Nuclear repulsion energy	227.095616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2266	2262	30.48
2	A₁	1148	1146	305.31
3	A₁	750	749	0.45
4	A₁	491	490	6.30
5	E	1065	1063	302.34
5	E	1065	1063	302.36
6	E	583	582	0.01
6	E	583	582	0.01
7	E	426	425	2.24
7	E	426	425	2.24
8	E	179	179	5.66
8	E	179	179	5.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.318
C2	0.000	0.000	1.170
N3	0.000	0.000	2.340
F4	0.000	1.279	-0.796
F5	1.107	-0.639	-0.796
F6	-1.107	-0.639	-0.796

	C1	C2	N3	F4	F5	F6
C1		1.4879	2.6583	1.3651	1.3651	1.3651
C2	1.4879		1.1704	2.3454	2.3454	2.3454
N3	2.6583	1.1704		3.3872	3.3872	3.3872
F4	1.3651	2.3454	3.3872		2.2145	2.2145
F5	1.3651	2.3454	3.3872	2.2145		2.2145
F6	1.3651	2.3454	3.3872	2.2145	2.2145

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	F4	110.513
C2	C1	F5	110.513	C2	C1	F6	110.513
F4	C1	F5	108.410	F4	C1	F6	108.410
F5	C1	F6	108.409

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

using model chemistry: BLYP/aug-cc-pVDZ

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	1.432
2	C	-0.387
3	N	-0.016
4	F	-0.343
5	F	-0.343
6	F	-0.343

	x	y	z	Total
	0.000	0.000	-1.192	1.192
CHELPG
AIM
ESP

<r²>	129.588
(<r²>)^1/2	11.384

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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