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	hartrees
Energy at 0K	-132.708899
Energy at 298.15K	-132.711491
HF Energy	-132.708899
Nuclear repulsion energy	58.367256

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3070	2947	2.72
2	A₁	2376	2281	12.31
3	A₁	1408	1351	4.38
4	A₁	942	905	1.40
5	E	3157	3031	0.43
5	E	3157	3031	0.43
6	E	1472	1413	13.05
6	E	1472	1413	13.05
7	E	1054	1012	2.61
7	E	1054	1012	2.61
8	E	381	366	0.09
8	E	381	366	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.179
C2	0.000	0.000	0.278
N3	0.000	0.000	1.439
H4	0.000	1.027	-1.555
H5	0.889	-0.513	-1.555
H6	-0.889	-0.513	-1.555

	C1	C2	N3	H4	H5	H6
C1		1.4566	2.6174	1.0934	1.0934	1.0934
C2	1.4566		1.1608	2.1006	2.1006	2.1006
N3	2.6174	1.1608		3.1646	3.1646	3.1646
H4	1.0934	2.1006	3.1646		1.7782	1.7782
H5	1.0934	2.1006	3.1646	1.7782		1.7782
H6	1.0934	2.1006	3.1646	1.7782	1.7782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.116
C2	C1	H5	110.116	C2	C1	H6	110.116
H4	C1	H5	108.819	H4	C1	H6	108.819
H5	C1	H6	108.819

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B3PW91/6-31+G**

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	-0.508
2	C	0.332
3	N	-0.466
4	H	0.214
5	H	0.214
6	H	0.214

	x	y	z	Total
	0.000	0.000	-4.075	4.075
CHELPG
AIM
ESP

<r²>	45.365
(<r²>)^1/2	6.735

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: B3PW91/6-31+G**

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)