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	hartrees
Energy at 0K	-131.973230
Energy at 298.15K	-131.975996
HF Energy	-131.973230
Nuclear repulsion energy	58.314593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3067	2948	1.11
2	A₁	2363	2271	3.34
3	A₁	1474	1417	17.70
4	A₁	939	902	1.54
5	E	3139	3018	0.73
5	E	3139	3018	0.73
6	E	1537	1477	16.20
6	E	1537	1477	16.20
7	E	1118	1074	6.35
7	E	1118	1074	6.35
8	E	461	444	0.23
8	E	461	444	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.177
C2	0.000	0.000	0.276
N3	0.000	0.000	1.440
H4	0.000	1.028	-1.558
H5	0.890	-0.514	-1.558
H6	-0.890	-0.514	-1.558

	C1	C2	N3	H4	H5	H6
C1		1.4527	2.6170	1.0961	1.0961	1.0961
C2	1.4527		1.1643	2.1023	2.1023	2.1023
N3	2.6170	1.1643		3.1696	3.1696	3.1696
H4	1.0961	2.1023	3.1696		1.7798	1.7798
H5	1.0961	2.1023	3.1696	1.7798		1.7798
H6	1.0961	2.1023	3.1696	1.7798	1.7798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.362
C2	C1	H5	110.362	C2	C1	H6	110.362
H4	C1	H5	108.565	H4	C1	H6	108.565
H5	C1	H6	108.565

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B3PW91/3-21G

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	-0.678
2	C	0.338
3	N	-0.490
4	H	0.277
5	H	0.277
6	H	0.277

	x	y	z	Total
	0.000	0.000	-3.681	3.681
CHELPG
AIM
ESP

<r²>	45.179
(<r²>)^1/2	6.722

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)