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	hartrees
Energy at 0K	-428.592471
Energy at 298.15K	-428.593966
Nuclear repulsion energy	235.212094

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2647	2394	19.06
2	A₁	1370	1239	462.71
3	A₁	893	807	9.98
4	A₁	567	513	7.00
5	E	1396	1262	398.30
5	E	1396	1262	398.30
6	E	700	633	0.68
6	E	700	633	0.68
7	E	525	475	6.15
7	E	525	475	6.15
8	E	223	201	8.77
8	E	223	201	8.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.328
C2	0.000	0.000	1.157
N3	0.000	0.000	2.282
F4	0.000	1.226	-0.776
F5	1.061	-0.613	-0.776
F6	-1.061	-0.613	-0.776

	C1	C2	N3	F4	F5	F6
C1		1.4849	2.6098	1.3047	1.3047	1.3047
C2	1.4849		1.1250	2.2882	2.2882	2.2882
N3	2.6098	1.1250		3.2938	3.2938	3.2938
F4	1.3047	2.2882	3.2938		2.1228	2.1228
F5	1.3047	2.2882	3.2938	2.1228		2.1228
F6	1.3047	2.2882	3.2938	2.1228	2.1228

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	F4	110.058
C2	C1	F5	110.058	C2	C1	F6	110.058
F4	C1	F5	108.878	F4	C1	F6	108.878
F5	C1	F6	108.878

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

using model chemistry: HF/6-311G*

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	ESP
1	C	1.045	0.927	0.846
2	C	-0.026	0.200	0.196
3	N	-0.284	-0.349	-0.339
4	F	-0.245	-0.259	-0.234
5	F	-0.245	-0.260	-0.234
6	F	-0.245	-0.260	-0.234

	x	y	z	Total
	0.000	0.000	-1.377	1.377
CHELPG
AIM
ESP	-0.001	0.001	-1.342	1.342

<r²>	122.842
(<r²>)^1/2	11.083

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

using model chemistry: HF/6-311G*

States and conformations

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