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	hartrees
Energy at 0K	-430.343625
Energy at 298.15K	-430.344781
Nuclear repulsion energy	231.869135

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2436	2312	24.23
2	A₁	1270	1206	340.91
3	A₁	829	787	5.79
4	A₁	523	497	6.60
5	E	1284	1219	310.31
5	E	1284	1219	310.27
6	E	632	600	0.69
6	E	632	600	0.69
7	E	465	442	3.37
7	E	465	442	3.37
8	E	191	181	6.13
8	E	191	181	6.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.327
C2	0.000	0.000	1.153
N3	0.000	0.000	2.307
F4	0.000	1.248	-0.782
F5	1.081	-0.624	-0.782
F6	-1.081	-0.624	-0.782

	C1	C2	N3	F4	F5	F6
C1		1.4800	2.6340	1.3282	1.3282	1.3282
C2	1.4800		1.1540	2.3022	2.3022	2.3022
N3	2.6340	1.1540		3.3313	3.3313	3.3313
F4	1.3282	2.3022	3.3313		2.1614	2.1614
F5	1.3282	2.3022	3.3313	2.1614		2.1614
F6	1.3282	2.3022	3.3313	2.1614	2.1614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	F4	110.023
C2	C1	F5	110.023	C2	C1	F6	110.023
F4	C1	F5	108.914	F4	C1	F6	108.914
F5	C1	F6	108.914

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

using model chemistry: B1B95/6-31G*

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	0.907
2	C	0.236
3	N	-0.421
4	F	-0.241
5	F	-0.241
6	F	-0.241

	x	y	z	Total
	0.000	0.000	-1.429	1.429
CHELPG
AIM
ESP

<r²>	124.578
(<r²>)^1/2	11.161

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

using model chemistry: B1B95/6-31G*

States and conformations

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