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	hartrees
Energy at 0K	-132.586671
Energy at 298.15K	-132.589229
HF Energy	-132.586671
Nuclear repulsion energy	57.970081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2995	2954	2.37
2	A₁	2296	2264	7.40
3	A₁	1366	1347	4.22
4	A₁	926	913	0.59
5	E	3077	3035	0.76
5	E	3077	3035	0.76
6	E	1434	1414	10.64
6	E	1434	1414	10.64
7	E	1021	1007	4.06
7	E	1021	1007	4.06
8	E	375	370	0.16
8	E	375	370	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.184
C2	0.000	0.000	0.276
N3	0.000	0.000	1.449
H4	0.000	1.033	-1.566
H5	0.895	-0.517	-1.566
H6	-0.895	-0.517	-1.566

	C1	C2	N3	H4	H5	H6
C1		1.4599	2.6327	1.1017	1.1017	1.1017
C2	1.4599		1.1728	2.1125	2.1125	2.1125
N3	2.6327	1.1728		3.1875	3.1875	3.1875
H4	1.1017	2.1125	3.1875		1.7893	1.7893
H5	1.1017	2.1125	3.1875	1.7893		1.7893
H6	1.1017	2.1125	3.1875	1.7893	1.7893

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.331
C2	C1	H5	110.331	C2	C1	H6	110.331
H4	C1	H5	108.598	H4	C1	H6	108.598
H5	C1	H6	108.598

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: PBEPBE/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	-0.435
2	C	0.335
3	N	-0.452
4	H	0.184
5	H	0.184
6	H	0.184

	x	y	z	Total
	0.000	0.000	-3.780	3.780
CHELPG
AIM
ESP

<r²>	45.486
(<r²>)^1/2	6.744

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)