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	hartrees
Energy at 0K	-132.407608
Energy at 298.15K	-132.410155
HF Energy	-131.934155
Nuclear repulsion energy	57.638186

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3077	2951
2	A₁	2287	2193
3	A₁	1404	1347
4	A₁	927	889
5	E	3174	3044
5	E	3174	3044
6	E	1471	1411
6	E	1471	1411
7	E	1052	1009
7	E	1052	1009
8	E	359	344
8	E	359	344

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.196
C2	0.000	0.000	0.281
N3	0.000	0.000	1.458
H4	0.000	1.037	-1.571
H5	0.898	-0.518	-1.571
H6	-0.898	-0.518	-1.571

	C1	C2	N3	H4	H5	H6
C1		1.4773	2.6540	1.1025	1.1025	1.1025
C2	1.4773		1.1768	2.1225	2.1225	2.1225
N3	2.6540	1.1768		3.2014	3.2014	3.2014
H4	1.1025	2.1225	3.2014		1.7959	1.7959
H5	1.1025	2.1225	3.2014	1.7959		1.7959
H6	1.1025	2.1225	3.2014	1.7959	1.7959

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.874
C2	C1	H5	109.874	C2	C1	H6	109.874
H4	C1	H5	109.066	H4	C1	H6	109.066
H5	C1	H6	109.066

All results from a given calculation for CH₃CN (Acetonitrile)

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

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/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)