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	hartrees
Energy at 0K	-430.493694
Energy at 298.15K	-430.494914
HF Energy	-430.493694
Nuclear repulsion energy	231.999303

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2436	2326	27.76
2	A₁	1245	1189	378.81
3	A₁	824	787	5.43
4	A₁	528	504	5.04
5	E	1225	1169	364.59
5	E	1224	1169	364.74
6	E	639	610	0.50
6	E	639	610	0.51
7	E	475	453	2.90
7	E	475	453	2.90
8	E	197	188	6.58
8	E	197	188	6.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.289
C2	0.000	0.000	1.129
N3	0.000	0.000	2.329
F4	0.000	1.338	-0.790
F5	1.159	-0.669	-0.790
F6	-1.159	-0.669	-0.790

	C1	C2	N3	F4	F5	F6
C1		1.4177	2.6186	1.4293	1.4293	1.4293
C2	1.4177		1.2009	2.3397	2.3397	2.3397
N3	2.6186	1.2009		3.3950	3.3950	3.3950
F4	1.4293	2.3397	3.3950		2.3183	2.3183
F5	1.4293	2.3397	3.3950	2.3183		2.3183
F6	1.4293	2.3397	3.3950	2.3183	2.3183

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	F4	110.537
C2	C1	F5	110.537	C2	C1	F6	110.537
F4	C1	F5	108.385	F4	C1	F6	108.385
F5	C1	F6	108.385

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

using model chemistry: wB97X-D/TZVP

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	0.466
2	C	-0.014
3	N	-0.065
4	F	-0.129
5	F	-0.129
6	F	-0.129

	x	y	z	Total
	0.000	0.000	-1.251	1.251
CHELPG
AIM
ESP

<r²>	125.245
(<r²>)^1/2	11.191

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

using model chemistry: wB97X-D/TZVP

States and conformations

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