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	hartrees
Energy at 0K	-430.363562
Energy at 298.15K	-430.364717
Nuclear repulsion energy	231.203161

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2425	2308	27.35
2	A₁	1253	1193	354.63
3	A₁	820	780	3.76
4	A₁	523	498	7.07
5	E	1232	1172	345.35
5	E	1232	1172	345.40
6	E	627	597	0.61
6	E	627	597	0.61
7	E	463	441	3.10
7	E	463	441	3.10
8	E	191	182	6.07
8	E	191	182	6.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.324
C2	0.000	0.000	1.157
N3	0.000	0.000	2.312
F4	0.000	1.252	-0.784
F5	1.084	-0.626	-0.784
F6	-1.084	-0.626	-0.784

	C1	C2	N3	F4	F5	F6
C1		1.4812	2.6361	1.3335	1.3335	1.3335
C2	1.4812		1.1549	2.3098	2.3098	2.3098
N3	2.6361	1.1549		3.3396	3.3396	3.3396
F4	1.3335	2.3098	3.3396		2.1679	2.1679
F5	1.3335	2.3098	3.3396	2.1679		2.1679
F6	1.3335	2.3098	3.3396	2.1679	2.1679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	F4	110.184
C2	C1	F5	110.184	C2	C1	F6	110.184
F4	C1	F5	108.749	F4	C1	F6	108.749
F5	C1	F6	108.749

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

using model chemistry: mPW1PW91/6-31+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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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	0.995
2	C	0.177
3	N	-0.408
4	F	-0.255
5	F	-0.255
6	F	-0.255

	x	y	z	Total
	0.000	0.000	-1.256	1.256
CHELPG
AIM
ESP

<r²>	125.893
(<r²>)^1/2	11.220

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

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

States and conformations

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