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	hartrees
Energy at 0K	-132.053200
Energy at 298.15K	-132.055771
HF Energy	-132.053200
Nuclear repulsion energy	58.788579

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2987	2987	0.19
2	A₁	2333	2333	14.95
3	A₁	1336	1336	9.18
4	A₁	961	961	0.27
5	E	3068	3068	0.61
5	E	3068	3068	0.61
6	E	1391	1391	13.84
6	E	1391	1391	13.84
7	E	1000	1000	4.46
7	E	1000	1000	4.46
8	E	381	381	0.15
8	E	381	381	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.162
C2	0.000	0.000	0.271
N3	0.000	0.000	1.426
H4	0.000	1.029	-1.547
H5	0.891	-0.515	-1.547
H6	-0.891	-0.515	-1.547

	C1	C2	N3	H4	H5	H6
C1		1.4331	2.5875	1.0987	1.0987	1.0987
C2	1.4331		1.1544	2.0890	2.0890	2.0890
N3	2.5875	1.1544		3.1454	3.1454	3.1454
H4	1.0987	2.0890	3.1454		1.7825	1.7825
H5	1.0987	2.0890	3.1454	1.7825		1.7825
H6	1.0987	2.0890	3.1454	1.7825	1.7825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.504
C2	C1	H5	110.504	C2	C1	H6	110.504
H4	C1	H5	108.419	H4	C1	H6	108.419
H5	C1	H6	108.419

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: LSDA/Def2TZVPP

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	-0.250
2	C	-0.289
3	N	0.067
4	H	0.158
5	H	0.158
6	H	0.158

	x	y	z	Total
	0.000	0.000	-4.077	4.077
CHELPG
AIM
ESP

<r²>	44.797
(<r²>)^1/2	6.693

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: LSDA/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)