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	hartrees
Energy at 0K	-430.451813
Energy at 298.15K	-430.453006
Nuclear repulsion energy	231.730431

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2391	2300	25.16
2	A₁	1235	1188	334.54
3	A₁	818	786	4.43
4	A₁	522	502	5.05
5	E	1211	1164	312.94
5	E	1211	1164	312.94
6	E	632	608	0.09
6	E	632	608	0.09
7	E	468	450	3.41
7	E	468	450	3.41
8	E	195	188	6.58
8	E	195	188	6.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.324
C2	0.000	0.000	1.158
N3	0.000	0.000	2.306
F4	0.000	1.249	-0.783
F5	1.081	-0.624	-0.783
F6	-1.081	-0.624	-0.783

	C1	C2	N3	F4	F5	F6
C1		1.4820	2.6296	1.3304	1.3304	1.3304
C2	1.4820		1.1476	2.3081	2.3081	2.3081
N3	2.6296	1.1476		3.3317	3.3317	3.3317
F4	1.3304	2.3081	3.3317		2.1627	2.1627
F5	1.3304	2.3081	3.3317	2.1627		2.1627
F6	1.3304	2.3081	3.3317	2.1627	2.1627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	F4	110.194
C2	C1	F5	110.194	C2	C1	F6	110.194
F4	C1	F5	108.739	F4	C1	F6	108.739
F5	C1	F6	108.739

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

using model chemistry: B3PW91/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	0.552
2	C	-0.157
3	N	-0.011
4	F	-0.128
5	F	-0.128
6	F	-0.128

	x	y	z	Total
	0.000	0.000	-1.403	1.403
CHELPG
AIM
ESP

<r²>	125.126
(<r²>)^1/2	11.186

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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