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	hartrees
Energy at 0K	-429.425792
Energy at 298.15K	-429.426862
HF Energy	-428.483332
Nuclear repulsion energy	229.152319

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2196	2066	68.12
2	A₁	1258	1183	336.01
3	A₁	805	757	1.81
4	A₁	520	490	8.69
5	E	1213	1141	346.27
5	E	1213	1141	346.27
6	E	614	578	1.23
6	E	614	578	1.23
7	E	452	425	2.32
7	E	452	425	2.32
8	E	178	167	5.96
8	E	178	167	5.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.322
C2	0.000	0.000	1.156
N3	0.000	0.000	2.337
F4	0.000	1.262	-0.791
F5	1.093	-0.631	-0.791
F6	-1.093	-0.631	-0.791

	C1	C2	N3	F4	F5	F6
C1		1.4783	2.6595	1.3463	1.3463	1.3463
C2	1.4783		1.1811	2.3203	2.3203	2.3203
N3	2.6595	1.1811		3.3731	3.3731	3.3731
F4	1.3463	2.3203	3.3731		2.1861	2.1861
F5	1.3463	2.3203	3.3731	2.1861		2.1861
F6	1.3463	2.3203	3.3731	2.1861	2.1861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	F4	110.369
C2	C1	F5	110.369	C2	C1	F6	110.369
F4	C1	F5	108.559	F4	C1	F6	108.559
F5	C1	F6	108.559

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

using model chemistry: MP2/6-31+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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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	ESP
1	C	1.114	0.593
2	C	0.067	0.260
3	N	-0.301	-0.318
4	F	-0.293	-0.178
5	F	-0.293	-0.179
6	F	-0.293	-0.178

	x	y	z	Total
	0.000	0.000	-1.051	1.051
CHELPG
AIM
ESP	-0.002	0.002	-1.004	1.004

<r²>	128.073
(<r²>)^1/2	11.317

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

using model chemistry: MP2/6-31+G**

States and conformations

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