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	hartrees
Energy at 0K	-132.537563
Energy at 298.15K	-132.540118
HF Energy	-131.973473
Nuclear repulsion energy	58.232833

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3060	2958
2	A₁	2287	2212
3	A₁	1416	1369
4	A₁	921	890
5	E	3144	3039
5	E	3143	3039
6	E	1491	1442
6	E	1491	1442
7	E	1063	1028
7	E	1063	1028
8	E	359	347
8	E	359	347

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.186
C2	0.000	0.000	0.280
N3	0.000	0.000	1.443
H4	0.000	1.026	-1.555
H5	0.888	-0.513	-1.555
H6	-0.888	-0.513	-1.555

	C1	C2	N3	H4	H5	H6
C1		1.4661	2.6287	1.0901	1.0901	1.0901
C2	1.4661		1.1627	2.1025	2.1025	2.1025
N3	2.6287	1.1627		3.1686	3.1686	3.1686
H4	1.0901	2.1025	3.1686		1.7765	1.7765
H5	1.0901	2.1025	3.1686	1.7765		1.7765
H6	1.0901	2.1025	3.1686	1.7765	1.7765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.804
C2	C1	H5	109.804	C2	C1	H6	109.804
H4	C1	H5	109.137	H4	C1	H6	109.137
H5	C1	H6	109.137

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: QCISD(T)/aug-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)/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)