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	hartrees
Energy at 0K	-132.437697
Energy at 298.15K	-132.440350
HF Energy	-131.973369
Nuclear repulsion energy	58.887035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3156	2916	2.22
2	A₁	2467	2280	7.89
3	A₁	1473	1361	0.74
4	A₁	956	883	3.00
5	E	3242	2996	0.71
5	E	3242	2996	0.71
6	E	1538	1422	10.41
6	E	1538	1422	10.41
7	E	1105	1021	1.43
7	E	1105	1021	1.43
8	E	396	366	1.17
8	E	396	366	1.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.175
C2	0.000	0.000	0.284
N3	0.000	0.000	1.425
H4	0.000	1.018	-1.542
H5	0.882	-0.509	-1.542
H6	-0.882	-0.509	-1.542

	C1	C2	N3	H4	H5	H6
C1		1.4584	2.5997	1.0822	1.0822	1.0822
C2	1.4584		1.1413	2.0901	2.0901	2.0901
N3	2.5997	1.1413		3.1365	3.1365	3.1365
H4	1.0822	2.0901	3.1365		1.7635	1.7635
H5	1.0822	2.0901	3.1365	1.7635		1.7635
H6	1.0822	2.0901	3.1365	1.7635	1.7635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.819
C2	C1	H5	109.819	C2	C1	H6	109.819
H4	C1	H5	109.121	H4	C1	H6	109.121
H5	C1	H6	109.121

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: CID/6-311+G(3df,2p)

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: CID/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)