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	hartrees
Energy at 0K	-430.405244
Energy at 298.15K	-430.406394
Nuclear repulsion energy	231.039307

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2412	2311	27.97
2	A₁	1244	1192	333.61
3	A₁	812	778	2.96
4	A₁	522	500	7.08
5	E	1206	1156	310.82
5	E	1206	1156	310.85
6	E	623	597	0.15
6	E	623	597	0.15
7	E	458	439	3.38
7	E	458	439	3.38
8	E	190	182	6.55
8	E	190	182	6.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.323
C2	0.000	0.000	1.158
N3	0.000	0.000	2.313
F4	0.000	1.252	-0.785
F5	1.085	-0.626	-0.785
F6	-1.085	-0.626	-0.785

	C1	C2	N3	F4	F5	F6
C1		1.4811	2.6361	1.3350	1.3350	1.3350
C2	1.4811		1.1550	2.3119	2.3119	2.3119
N3	2.6361	1.1550		3.3419	3.3419	3.3419
F4	1.3350	2.3119	3.3419		2.1692	2.1692
F5	1.3350	2.3119	3.3419	2.1692		2.1692
F6	1.3350	2.3119	3.3419	2.1692	2.1692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	F4	110.255
C2	C1	F5	110.255	C2	C1	F6	110.255
F4	C1	F5	108.676	F4	C1	F6	108.676
F5	C1	F6	108.676

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	1.721
2	C	-0.348
3	N	-0.171
4	F	-0.400
5	F	-0.400
6	F	-0.400

	x	y	z	Total
	0.000	0.000	-1.333	1.333
CHELPG
AIM
ESP

<r²>	125.973
(<r²>)^1/2	11.224

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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