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	hartrees
Energy at 0K	-426.145549
Energy at 298.15K	-426.147020
Nuclear repulsion energy	231.812737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2651	2393	31.21
2	A₁	1352	1221	406.91
3	A₁	848	766	14.06
4	A₁	545	492	14.98
5	E	1422	1283	312.53
5	E	1422	1283	312.53
6	E	719	649	4.23
6	E	719	649	4.23
7	E	508	459	8.52
7	E	508	459	8.52
8	E	228	206	6.58
8	E	228	206	6.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.307
C2	0.000	0.000	1.148
N3	0.000	0.000	2.281
F4	0.000	1.256	-0.778
F5	1.088	-0.628	-0.778
F6	-1.088	-0.628	-0.778

	C1	C2	N3	F4	F5	F6
C1		1.4545	2.5881	1.3417	1.3417	1.3417
C2	1.4545		1.1336	2.2995	2.2995	2.2995
N3	2.5881	1.1336		3.3076	3.3076	3.3076
F4	1.3417	2.2995	3.3076		2.1755	2.1755
F5	1.3417	2.2995	3.3076	2.1755		2.1755
F6	1.3417	2.2995	3.3076	2.1755	2.1755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	F4	110.583
C2	C1	F5	110.583	C2	C1	F6	110.583
F4	C1	F5	108.337	F4	C1	F6	108.337
F5	C1	F6	108.337

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

using model chemistry: HF/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	CHELPG
1	C	1.260	1.026
2	C	0.246	0.210
3	N	-0.417	-0.323
4	F	-0.363	-0.304
5	F	-0.363	-0.304
6	F	-0.363	-0.304

	x	y	z	Total
	0.000	0.000	-0.576	0.576
CHELPG	0.000	-0.001	-0.479	0.479
AIM
ESP

<r²>	124.900
(<r²>)^1/2	11.176

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

using model chemistry: HF/3-21G*

States and conformations

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