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	hartrees
Energy at 0K	-132.660319
Energy at 298.15K	-132.662925
HF Energy	-132.660319
Nuclear repulsion energy	58.149054

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3070	2940	3.08
2	A₁	2337	2238	9.17
3	A₁	1467	1405	12.79
4	A₁	954	913	2.16
5	E	3158	3024	1.97
5	E	3158	3024	1.97
6	E	1516	1452	16.90
6	E	1516	1452	16.90
7	E	1099	1053	4.69
7	E	1099	1053	4.69
8	E	379	363	0.01
8	E	379	363	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.179
C2	0.000	0.000	0.275
N3	0.000	0.000	1.446
H4	0.000	1.024	-1.565
H5	0.887	-0.512	-1.565
H6	-0.887	-0.512	-1.565

	C1	C2	N3	H4	H5	H6
C1		1.4542	2.6258	1.0946	1.0946	1.0946
C2	1.4542		1.1716	2.1058	2.1058	2.1058
N3	2.6258	1.1716		3.1809	3.1809	3.1809
H4	1.0946	2.1058	3.1809		1.7742	1.7742
H5	1.0946	2.1058	3.1809	1.7742		1.7742
H6	1.0946	2.1058	3.1809	1.7742	1.7742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.633
C2	C1	H5	110.633	C2	C1	H6	110.633
H4	C1	H5	108.285	H4	C1	H6	108.285
H5	C1	H6	108.285

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B3PW91/6-31G

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	-0.534
2	C	0.160
3	N	-0.302
4	H	0.225
5	H	0.225
6	H	0.225

	x	y	z	Total
	0.000	0.000	-3.922	3.922
CHELPG
AIM
ESP

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: B3PW91/6-31G

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)