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	hartrees
Energy at 0K	-132.754750
Energy at 298.15K	-132.757132
Nuclear repulsion energy	60.021662

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3045	2944	17.37
2	A₁	2238	2164	127.63
3	A₁	1455	1407	3.92
4	A₁	956	925	14.05
5	E	3117	3014	8.29
5	E	3117	3014	8.29
6	E	1492	1442	11.20
6	E	1492	1442	11.20
7	E	1146	1108	0.00
7	E	1146	1108	0.00
8	E	273	264	0.71
8	E	273	264	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.109
N2	0.000	0.000	0.313
C3	0.000	0.000	1.483
H4	0.000	1.027	-1.479
H5	0.889	-0.513	-1.479
H6	-0.889	-0.513	-1.479

	C1	N2	C3	H4	H5	H6
C1		1.4225	2.5918	1.0913	1.0913	1.0913
N2	1.4225		1.1693	2.0655	2.0655	2.0655
C3	2.5918	1.1693		3.1345	3.1344	3.1344
H4	1.0913	2.0655	3.1345		1.7785	1.7785
H5	1.0913	2.0655	3.1344	1.7785		1.7785
H6	1.0913	2.0655	3.1344	1.7785	1.7785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	109.801
N2	C1	H5	109.801	N2	C1	H6	109.801
H4	C1	H5	109.139	H4	C1	H6	109.139
H5	C1	H6	109.139

All results from a given calculation for CH₃NC (methyl isocyanide)

using model chemistry: B3LYP/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	-0.161
2	N	-0.197
3	C	-0.082
4	H	0.147
5	H	0.147
6	H	0.147

	x	y	z	Total
	0.000	0.000	-3.855	3.855
CHELPG
AIM
ESP

<r²>	42.814
(<r²>)^1/2	6.543

All results from a given calculation for CH3NC (methyl isocyanide)

using model chemistry: B3LYP/6-311G**

States and conformations

All results from a given calculation for CH₃NC (methyl isocyanide)