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	hartrees
Energy at 0K	-427.994372
Energy at 298.15K	-427.995574
HF Energy	-427.994372
Nuclear repulsion energy	228.903484

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2434	2307	34.32
2	A₁	1244	1179	309.53
3	A₁	791	750	7.33
4	A₁	507	480	10.73
5	E	1276	1209	262.65
5	E	1276	1209	262.57
6	E	654	620	2.53
6	E	654	620	2.53
7	E	465	441	4.65
7	E	465	441	4.65
8	E	204	193	4.89
8	E	204	193	4.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.289
C2	0.000	0.000	1.127
N3	0.000	0.000	2.323
F4	0.000	1.341	-0.789
F5	1.162	-0.671	-0.789
F6	-1.162	-0.671	-0.789

	C1	C2	N3	F4	F5	F6
C1		1.4156	2.6115	1.4315	1.4315	1.4315
C2	1.4156		1.1959	2.3384	2.3384	2.3384
N3	2.6115	1.1959		3.3882	3.3882	3.3882
F4	1.4315	2.3384	3.3882		2.3233	2.3233
F5	1.4315	2.3384	3.3882	2.3233		2.3233
F6	1.4315	2.3384	3.3882	2.3233	2.3233

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	F4	110.441
C2	C1	F5	110.441	C2	C1	F6	110.441
F4	C1	F5	108.484	F4	C1	F6	108.484
F5	C1	F6	108.484

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

using model chemistry: wB97X-D/3-21G*

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	0.910
2	C	0.290
3	N	-0.410
4	F	-0.264
5	F	-0.264
6	F	-0.264

	x	y	z	Total
	0.000	0.000	-0.831	0.831
CHELPG
AIM
ESP

	x	y	z
x	2.262	0.000	0.000
y	0.000	2.262	-0.001
z	0.000	-0.001	4.150

<r²>	126.737
(<r²>)^1/2	11.258

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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