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	hartrees
Energy at 0K	-427.676618
Energy at 298.15K	-427.677650
Nuclear repulsion energy	226.399415

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2287	2266	28.18
2	A₁	1171	1161	253.05
3	A₁	753	746	3.95
4	A₁	482	477	9.26
5	E	1192	1181	232.54
5	E	1192	1181	232.50
6	E	619	613	1.98
6	E	619	613	1.98
7	E	438	434	2.91
7	E	438	434	2.91
8	E	190	188	3.91
8	E	190	188	3.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.312
C2	0.000	0.000	1.151
N3	0.000	0.000	2.325
F4	0.000	1.293	-0.789
F5	1.120	-0.647	-0.789
F6	-1.120	-0.647	-0.789

	C1	C2	N3	F4	F5	F6
C1		1.4637	2.6373	1.3784	1.3784	1.3784
C2	1.4637		1.1736	2.3322	2.3322	2.3322
N3	2.6373	1.1736		3.3722	3.3722	3.3722
F4	1.3784	2.3322	3.3722		2.2399	2.2399
F5	1.3784	2.3322	3.3722	2.2399		2.2399
F6	1.3784	2.3322	3.3722	2.2399	2.2399

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	F4	110.251
C2	C1	F5	110.251	C2	C1	F6	110.251
F4	C1	F5	108.681	F4	C1	F6	108.681
F5	C1	F6	108.681

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

using model chemistry: PBEPBE/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
1	C	0.740
2	C	0.322
3	N	-0.424
4	F	-0.213
5	F	-0.213
6	F	-0.213

	x	y	z	Total
	0.000	0.000	-0.997	0.997
CHELPG
AIM
ESP

<r²>	128.657
(<r²>)^1/2	11.343

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

using model chemistry: PBEPBE/3-21G

States and conformations

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