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	hartrees
Energy at 0K	-430.342218
Energy at 298.15K	-430.343393
Nuclear repulsion energy	231.582611

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2431	2313	23.45
2	A₁	1267	1206	338.44
3	A₁	827	787	5.38
4	A₁	524	499	6.29
5	E	1278	1216	309.02
5	E	1278	1216	309.03
6	E	634	603	0.58
6	E	634	603	0.58
7	E	467	444	3.30
7	E	467	444	3.30
8	E	191	182	6.14
8	E	191	182	6.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.327
C2	0.000	0.000	1.154
N3	0.000	0.000	2.309
F4	0.000	1.250	-0.782
F5	1.082	-0.625	-0.782
F6	-1.082	-0.625	-0.782

	C1	C2	N3	F4	F5	F6
C1		1.4817	2.6366	1.3300	1.3300	1.3300
C2	1.4817		1.1549	2.3049	2.3049	2.3049
N3	2.6366	1.1549		3.3346	3.3346	3.3346
F4	1.3300	2.3049	3.3346		2.1646	2.1646
F5	1.3300	2.3049	3.3346	2.1646		2.1646
F6	1.3300	2.3049	3.3346	2.1646	2.1646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	F4	110.001
C2	C1	F5	110.001	C2	C1	F6	110.001
F4	C1	F5	108.936	F4	C1	F6	108.936
F5	C1	F6	108.936

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

using model chemistry: mPW1PW91/6-31G**

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	0.929
2	C	0.249
3	N	-0.446
4	F	-0.244
5	F	-0.244
6	F	-0.244

	x	y	z	Total
	0.000	0.000	-1.470	1.470
CHELPG
AIM
ESP

<r²>	124.857
(<r²>)^1/2	11.174

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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