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	hartrees
Energy at 0K	-428.504622
Energy at 298.15K	-428.506105
Nuclear repulsion energy	234.604000

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2653	2409	17.28
2	A₁	1371	1245	461.94
3	A₁	888	807	8.92
4	A₁	567	515	7.87
5	E	1399	1270	401.43
5	E	1399	1270	401.43
6	E	693	629	0.94
6	E	693	629	0.94
7	E	519	472	5.97
7	E	519	472	5.97
8	E	220	200	8.48
8	E	220	200	8.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.329
C2	0.000	0.000	1.157
N3	0.000	0.000	2.290
F4	0.000	1.228	-0.778
F5	1.064	-0.614	-0.778
F6	-1.064	-0.614	-0.778

	C1	C2	N3	F4	F5	F6
C1		1.4862	2.6186	1.3077	1.3077	1.3077
C2	1.4862		1.1324	2.2921	2.2921	2.2921
N3	2.6186	1.1324		3.3044	3.3044	3.3044
F4	1.3077	2.2921	3.3044		2.1273	2.1273
F5	1.3077	2.2921	3.3044	2.1273		2.1273
F6	1.3077	2.2921	3.3044	2.1273	2.1273

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	F4	110.083
C2	C1	F5	110.083	C2	C1	F6	110.083
F4	C1	F5	108.853	F4	C1	F6	108.853
F5	C1	F6	108.853

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

using model chemistry: HF/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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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
1	C	0.902	0.937
2	C	-0.118	0.168
3	N	-0.111	-0.328
4	F	-0.224	-0.259
5	F	-0.224	-0.259
6	F	-0.224	-0.259

<r²>	123.282
(<r²>)^1/2	11.103

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

using model chemistry: HF/cc-pVDZ

States and conformations

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