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	hartrees
Energy at 0K	-132.046818
Energy at 298.15K	-132.049385
HF Energy	-132.046818
Nuclear repulsion energy	58.824302

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2981	2981	0.18
2	A₁	2333	2333	15.73
3	A₁	1335	1335	9.11
4	A₁	960	960	0.21
5	E	3060	3060	0.64
5	E	3060	3060	0.64
6	E	1393	1393	14.33
6	E	1393	1393	14.33
7	E	997	997	4.45
7	E	997	997	4.45
8	E	378	378	0.21
8	E	378	378	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.161
C2	0.000	0.000	0.271
N3	0.000	0.000	1.425
H4	0.000	1.029	-1.546
H5	0.891	-0.514	-1.546
H6	-0.891	-0.514	-1.546

	C1	C2	N3	H4	H5	H6
C1		1.4319	2.5856	1.0984	1.0984	1.0984
C2	1.4319		1.1537	2.0880	2.0880	2.0880
N3	2.5856	1.1537		3.1437	3.1437	3.1437
H4	1.0984	2.0880	3.1437		1.7817	1.7817
H5	1.0984	2.0880	3.1437	1.7817		1.7817
H6	1.0984	2.0880	3.1437	1.7817	1.7817

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.523
C2	C1	H5	110.523	C2	C1	H6	110.523
H4	C1	H5	108.399	H4	C1	H6	108.399
H5	C1	H6	108.399

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: LSDA/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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Number	Element	Mulliken
1	C	-0.335
2	C	0.683
3	N	-0.928
4	H	0.194
5	H	0.194
6	H	0.194

	x	y	z	Total
	0.000	0.000	-4.118	4.118
CHELPG
AIM
ESP

<r²>	44.787
(<r²>)^1/2	6.692

All results from a given calculation for CH3CN (Acetonitrile)

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

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)