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	hartrees
Energy at 0K	-428.643973
Energy at 298.15K	-428.645481
Nuclear repulsion energy	235.372520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2635	2398	16.31
2	A₁	1361	1239	428.93
3	A₁	895	814	12.30
4	A₁	566	515	4.95
5	E	1396	1270	358.93
5	E	1396	1270	358.93
6	E	699	637	0.31
6	E	699	637	0.31
7	E	523	476	6.22
7	E	523	476	6.22
8	E	222	202	9.12
8	E	222	202	9.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.330
C2	0.000	0.000	1.160
N3	0.000	0.000	2.283
F4	0.000	1.224	-0.776
F5	1.060	-0.612	-0.776
F6	-1.060	-0.612	-0.776

	C1	C2	N3	F4	F5	F6
C1		1.4903	2.6134	1.3022	1.3022	1.3022
C2	1.4903		1.1231	2.2902	2.2902	2.2902
N3	2.6134	1.1231		3.2947	3.2947	3.2947
F4	1.3022	2.2902	3.2947		2.1193	2.1193
F5	1.3022	2.2902	3.2947	2.1193		2.1193
F6	1.3022	2.2902	3.2947	2.1193	2.1193

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	F4	110.016
C2	C1	F5	110.016	C2	C1	F6	110.016
F4	C1	F5	108.921	F4	C1	F6	108.921
F5	C1	F6	108.921

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

using model chemistry: HF/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	CHELPG	ESP
1	C	0.710	0.826	0.728
2	C	-0.159	0.218	0.218
3	N	-0.011	-0.356	-0.346
4	F	-0.180	-0.229	-0.200
5	F	-0.180	-0.230	-0.200
6	F	-0.180	-0.230	-0.200

	x	y	z	Total
	0.000	0.000	-1.537	1.537
CHELPG
AIM
ESP	-0.001	0.001	-1.503	1.503

<r²>	122.730
(<r²>)^1/2	11.078

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

using model chemistry: HF/cc-pVTZ

States and conformations

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