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	hartrees
Energy at 0K	-132.593556
Energy at 298.15K	-132.596096
HF Energy	-132.593556
Nuclear repulsion energy	57.951140

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2992	2957	2.98
2	A₁	2283	2257	10.50
3	A₁	1360	1344	4.87
4	A₁	922	911	0.52
5	E	3075	3039	0.36
5	E	3075	3039	0.36
6	E	1427	1411	13.25
6	E	1427	1411	13.25
7	E	1018	1006	2.65
7	E	1018	1006	2.65
8	E	367	363	0.00
8	E	367	363	0.00

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	1.034	-1.565
H5	0.895	-0.517	-1.565
H6	-0.895	-0.517	-1.565

	C1	C2	N3	H4	H5	H6
C1		1.4606	2.6339	1.1020	1.1020	1.1020
C2	1.4606		1.1733	2.1120	2.1120	2.1120
N3	2.6339	1.1733		3.1872	3.1872	3.1872
H4	1.1020	2.1120	3.1872		1.7909	1.7909
H5	1.1020	2.1120	3.1872	1.7909		1.7909
H6	1.1020	2.1120	3.1872	1.7909	1.7909

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.226
C2	C1	H5	110.226	C2	C1	H6	110.226
H4	C1	H5	108.706	H4	C1	H6	108.706
H5	C1	H6	108.706

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: PBEPBE/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	-0.558
2	C	0.371
3	N	-0.466
4	H	0.218
5	H	0.218
6	H	0.218

	x	y	z	Total
	0.000	0.000	-4.035	4.035
CHELPG
AIM
ESP

<r²>	45.915
(<r²>)^1/2	6.776

All results from a given calculation for CH3CN (Acetonitrile)

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

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)