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	hartrees
Energy at 0K	-131.985509
Energy at 298.15K	-131.987933
Nuclear repulsion energy	59.515021

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3063	2947	13.00
2	A₁	2197	2113	94.56
3	A₁	1485	1429	1.84
4	A₁	913	878	18.28
5	E	3131	3012	8.82
5	E	3131	3012	8.82
6	E	1559	1499	13.15
6	E	1559	1499	13.15
7	E	1167	1122	0.02
7	E	1167	1122	0.02
8	E	294	282	2.56
8	E	294	282	2.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.120
N2	0.000	0.000	0.316
C3	0.000	0.000	1.498
H4	0.000	1.029	-1.491
H5	0.891	-0.514	-1.491
H6	-0.891	-0.514	-1.491

	C1	N2	C3	H4	H5	H6
C1		1.4360	2.6182	1.0935	1.0935	1.0935
N2	1.4360		1.1821	2.0789	2.0789	2.0789
C3	2.6182	1.1821		3.1608	3.1608	3.1608
H4	1.0935	2.0789	3.1608		1.7820	1.7820
H5	1.0935	2.0789	3.1608	1.7820		1.7820
H6	1.0935	2.0789	3.1608	1.7820	1.7820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	109.803
N2	C1	H5	109.803	N2	C1	H6	109.803
H4	C1	H5	109.137	H4	C1	H6	109.137
H5	C1	H6	109.137

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

using model chemistry: B3LYP/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	-0.374
2	N	-0.540
3	C	0.184
4	H	0.244
5	H	0.244
6	H	0.244

	x	y	z	Total
	0.000	0.000	-3.752	3.752
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/3-21G*

States and conformations

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