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	hartrees
Energy at 0K	-93.735762
Energy at 298.15K	-93.736819
Nuclear repulsion energy	122.338754

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2377	2296	23.03
2	A₁	1212	1170	358.41
3	A₁	800	772	4.70
4	A₁	510	493	5.46
5	E	1204	1163	336.33
5	E	1204	1163	336.33
6	E	608	588	1.20
6	E	608	587	1.20
7	E	451	436	1.93
7	E	451	436	1.93
8	E	188	181	4.98
8	E	188	181	4.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.285
C2	0.000	0.000	1.226
N3	0.000	0.000	2.401
F4	0.000	1.265	-0.751
F5	1.095	-0.632	-0.751
F6	-1.095	-0.632	-0.751

	C1	C2	N3	F4	F5	F6
C1		1.5110	2.6868	1.3477	1.3477	1.3477
C2	1.5110		1.1757	2.3464	2.3464	2.3464
N3	2.6868	1.1757		3.3964	3.3964	3.3964
F4	1.3477	2.3464	3.3964		2.1907	2.1907
F5	1.3477	2.3464	3.3964	2.1907		2.1907
F6	1.3477	2.3464	3.3964	2.1907	2.1907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	F4	110.199
C2	C1	F5	110.199	C2	C1	F6	110.199
F4	C1	F5	108.733	F4	C1	F6	108.733
F5	C1	F6	108.733

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

using model chemistry: B3LYP/CEP-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	0.171
2	C	-0.390
3	N	0.426
4	F	-0.069
5	F	-0.069
6	F	-0.069

	x	y	z	Total
	0.000	0.000	-1.177	1.177
CHELPG
AIM
ESP

<r²>	101.330
(<r²>)^1/2	10.066

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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