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	hartrees
Energy at 0K	-132.594440
Energy at 298.15K	-132.596994
HF Energy	-131.974587
Nuclear repulsion energy	58.474463

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3081	3081
2	A₁	2316	2316
3	A₁	1426	1426
4	A₁	932	932
5	E	3144	3144
5	E	3144	3144
6	E	1505	1505
6	E	1505	1505
7	E	1076	1076
7	E	1076	1076
8	E	359	359
8	E	359	359

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.180
C2	0.000	0.000	0.279
N3	0.000	0.000	1.437
H4	0.000	1.023	-1.550
H5	0.886	-0.511	-1.550
H6	-0.886	-0.511	-1.550

	C1	C2	N3	H4	H5	H6
C1		1.4589	2.6165	1.0873	1.0873	1.0873
C2	1.4589		1.1576	2.0952	2.0952	2.0952
N3	2.6165	1.1576		3.1565	3.1565	3.1565
H4	1.0873	2.0952	3.1565		1.7710	1.7710
H5	1.0873	2.0952	3.1565	1.7710		1.7710
H6	1.0873	2.0952	3.1565	1.7710	1.7710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.882
C2	C1	H5	109.882	C2	C1	H6	109.882
H4	C1	H5	109.057	H4	C1	H6	109.057
H5	C1	H6	109.057

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: QCISD(T)=FULL/daug-cc-pVTZ

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: QCISD(T)=FULL/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)