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	hartrees
Energy at 0K	-430.490336
Energy at 298.15K	-430.491561
HF Energy	-430.490336
Nuclear repulsion energy	232.216740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2426	2319	24.24
2	A₁	1248	1193	348.32
3	A₁	826	790	6.03
4	A₁	527	503	4.66
5	E	1233	1179	324.11
5	E	1233	1179	324.18
6	E	638	610	0.17
6	E	638	610	0.17
7	E	474	453	3.56
7	E	474	453	3.56
8	E	197	188	6.90
8	E	197	188	6.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.290
C2	0.000	0.000	1.127
N3	0.000	0.000	2.330
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		1.4174	2.6201	1.4284	1.4284	1.4284
C2	1.4174		1.2026	2.3382	2.3382	2.3382
N3	2.6201	1.2026		3.3950	3.3950	3.3950
F4	1.4284	2.3382	3.3950		2.3175	2.3175
F5	1.4284	2.3382	3.3950	2.3175		2.3175
F6	1.4284	2.3382	3.3950	2.3175	2.3175

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	F4	110.495
C2	C1	F5	110.495	C2	C1	F6	110.495
F4	C1	F5	108.429	F4	C1	F6	108.429
F5	C1	F6	108.429

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

using model chemistry: wB97X-D/cc-pVTZ

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	0.557
2	C	-0.172
3	N	0.003
4	F	-0.129
5	F	-0.129
6	F	-0.129

	x	y	z	Total
	0.000	0.000	-1.445	1.445
CHELPG
AIM
ESP

<r²>	124.791
(<r²>)^1/2	11.171

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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