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	hartrees
Energy at 0K	-430.463238
Energy at 298.15K	-430.464447
Nuclear repulsion energy	232.164023

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2421	2311	26.96
2	A₁	1257	1200	365.90
3	A₁	826	788	3.98
4	A₁	528	504	6.51
5	E	1237	1180	346.24
5	E	1237	1180	346.25
6	E	639	610	0.35
6	E	639	610	0.35
7	E	475	454	3.44
7	E	475	454	3.44
8	E	196	187	6.50
8	E	196	187	6.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.323
C2	0.000	0.000	1.154
N3	0.000	0.000	2.302
F4	0.000	1.246	-0.781
F5	1.079	-0.623	-0.781
F6	-1.079	-0.623	-0.781

	C1	C2	N3	F4	F5	F6
C1		1.4774	2.6249	1.3280	1.3280	1.3280
C2	1.4774		1.1475	2.3023	2.3023	2.3023
N3	2.6249	1.1475		3.3256	3.3256	3.3256
F4	1.3280	2.3023	3.3256		2.1587	2.1587
F5	1.3280	2.3023	3.3256	2.1587		2.1587
F6	1.3280	2.3023	3.3256	2.1587	2.1587

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	F4	110.191
C2	C1	F5	110.191	C2	C1	F6	110.191
F4	C1	F5	108.742	F4	C1	F6	108.742
F5	C1	F6	108.742

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

using model chemistry: mPW1PW91/6-311G*

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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HF vs MP2 Bad vib. Calc. vs exp. 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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	0.778
2	C	-0.012
3	N	-0.239
4	F	-0.176
5	F	-0.176
6	F	-0.176

	x	y	z	Total
	0.000	0.000	-1.303	1.303
CHELPG
AIM
ESP

<r²>	124.733
(<r²>)^1/2	11.168

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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