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	hartrees
Energy at 0K	-430.284907
Energy at 298.15K	-430.286038
Nuclear repulsion energy	231.023112

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2406	2302	23.45
2	A₁	1252	1198	332.67
3	A₁	818	783	4.77
4	A₁	520	497	6.10
5	E	1258	1203	305.96
5	E	1258	1203	305.99
6	E	628	601	0.48
6	E	628	601	0.48
7	E	462	442	3.13
7	E	462	442	3.13
8	E	190	182	6.01
8	E	190	182	6.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.328
C2	0.000	0.000	1.155
N3	0.000	0.000	2.313
F4	0.000	1.254	-0.784
F5	1.086	-0.627	-0.784
F6	-1.086	-0.627	-0.784

	C1	C2	N3	F4	F5	F6
C1		1.4829	2.6405	1.3339	1.3339	1.3339
C2	1.4829		1.1576	2.3089	2.3089	2.3089
N3	2.6405	1.1576		3.3407	3.3407	3.3407
F4	1.3339	2.3089	3.3407		2.1711	2.1711
F5	1.3339	2.3089	3.3407	2.1711		2.1711
F6	1.3339	2.3089	3.3407	2.1711	2.1711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	F4	109.994
C2	C1	F5	109.994	C2	C1	F6	109.994
F4	C1	F5	108.943	F4	C1	F6	108.943
F5	C1	F6	108.943

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	0.911	0.439
2	C	0.254	0.253
3	N	-0.447	-0.320
4	F	-0.239	-0.124
5	F	-0.239	-0.124
6	F	-0.239	-0.124

	x	y	z	Total
	0.000	0.000	-1.471	1.471
CHELPG
AIM
ESP	-0.002	0.001	-1.437	1.437

<r²>	125.304
(<r²>)^1/2	11.194

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

using model chemistry: B3PW91/6-31G*

States and conformations

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