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	hartrees
Energy at 0K	-132.031138
Energy at 298.15K	-132.033730
HF Energy	-132.031138
Nuclear repulsion energy	58.692401

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2984	2936	0.70
2	A₁	2338	2300	12.68
3	A₁	1357	1335	14.91
4	A₁	962	947	0.66
5	E	3063	3014	0.00
5	E	3063	3014	0.00
6	E	1417	1394	16.37
6	E	1417	1394	16.37
7	E	1016	1000	7.48
7	E	1016	1000	7.48
8	E	389	382	0.02
8	E	389	382	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.162
C2	0.000	0.000	0.272
N3	0.000	0.000	1.428
H4	0.000	1.029	-1.552
H5	0.891	-0.515	-1.552
H6	-0.891	-0.515	-1.552

	C1	C2	N3	H4	H5	H6
C1		1.4343	2.5908	1.1008	1.1008	1.1008
C2	1.4343		1.1565	2.0947	2.0947	2.0947
N3	2.5908	1.1565		3.1536	3.1536	3.1536
H4	1.1008	2.0947	3.1536		1.7830	1.7830
H5	1.1008	2.0947	3.1536	1.7830		1.7830
H6	1.1008	2.0947	3.1536	1.7830	1.7830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.751
C2	C1	H5	110.751	C2	C1	H6	110.751
H4	C1	H5	108.162	H4	C1	H6	108.162
H5	C1	H6	108.162

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: LSDA/6-311G*

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	-0.761
2	C	0.091
3	N	-0.218
4	H	0.296
5	H	0.296
6	H	0.296

	x	y	z	Total
	0.000	0.000	-3.940	3.940
CHELPG
AIM
ESP

<r²>	44.824
(<r²>)^1/2	6.695

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: LSDA/6-311G*

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)