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	hartrees
Energy at 0K	-132.589802
Energy at 298.15K	-132.592368
HF Energy	-131.977428
Nuclear repulsion energy	58.379120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3069	3069
2	A₁	2311	2311
3	A₁	1421	1421
4	A₁	926	926
5	E	3152	3152
5	E	3152	3152
6	E	1489	1489
6	E	1489	1489
7	E	1065	1065
7	E	1064	1064
8	E	366	366
8	E	366	366

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.184
C2	0.000	0.000	0.280
N3	0.000	0.000	1.439
H4	0.000	1.023	-1.552
H5	0.886	-0.511	-1.552
H6	-0.886	-0.511	-1.552

	C1	C2	N3	H4	H5	H6
C1		1.4638	2.6227	1.0872	1.0872	1.0872
C2	1.4638		1.1589	2.0982	2.0982	2.0982
N3	2.6227	1.1589		3.1609	3.1609	3.1609
H4	1.0872	2.0982	3.1609		1.7718	1.7718
H5	1.0872	2.0982	3.1609	1.7718		1.7718
H6	1.0872	2.0982	3.1609	1.7718	1.7718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.791
C2	C1	H5	109.791	C2	C1	H6	109.791
H4	C1	H5	109.149	H4	C1	H6	109.149
H5	C1	H6	109.149

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: CCSD(T)=FULL/Def2TZVPP

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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All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: CCSD(T)=FULL/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)