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	hartrees
Energy at 0K	-430.473237
Energy at 298.15K	-430.474340
Nuclear repulsion energy	229.965160

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2389	2304	27.81
2	A₁	1225	1181	352.13
3	A₁	801	772	2.58
4	A₁	515	497	6.96
5	E	1185	1143	342.94
5	E	1185	1142	342.96
6	E	617	595	0.30
6	E	617	595	0.30
7	E	455	439	3.05
7	E	455	439	3.05
8	E	190	184	6.21
8	E	190	184	6.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.321
C2	0.000	0.000	1.162
N3	0.000	0.000	2.320
F4	0.000	1.259	-0.788
F5	1.091	-0.630	-0.788
F6	-1.091	-0.630	-0.788

	C1	C2	N3	F4	F5	F6
C1		1.4831	2.6411	1.3433	1.3433	1.3433
C2	1.4831		1.1580	2.3217	2.3217	2.3217
N3	2.6411	1.1580		3.3539	3.3539	3.3539
F4	1.3433	2.3217	3.3539		2.1813	2.1813
F5	1.3433	2.3217	3.3539	2.1813		2.1813
F6	1.3433	2.3217	3.3539	2.1813	2.1813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	F4	110.359
C2	C1	F5	110.359	C2	C1	F6	110.359
F4	C1	F5	108.569	F4	C1	F6	108.569
F5	C1	F6	108.569

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

using model chemistry: B3LYP/6-31+G**

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	ESP
1	C	1.018	0.598
2	C	0.222	0.250
3	N	-0.443	-0.323
4	F	-0.266	-0.175
5	F	-0.266	-0.175
6	F	-0.266	-0.175

	x	y	z	Total
	0.000	0.000	-1.179	1.179
CHELPG
AIM
ESP	-0.003	0.000	-1.133	1.133

<r²>	127.104
(<r²>)^1/2	11.274

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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