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	hartrees
Energy at 0K	-132.702345
Energy at 298.15K	-132.704668
Nuclear repulsion energy	59.549046

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2973	2965	20.79
2	A₁	2143	2137	107.06
3	A₁	1429	1425	3.40
4	A₁	917	915	11.22
5	E	3038	3031	12.81
5	E	3038	3031	12.82
6	E	1470	1466	10.45
6	E	1470	1466	10.45
7	E	1123	1120	0.00
7	E	1123	1120	0.00
8	E	259	259	0.60
8	E	259	259	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.117
N2	0.000	0.000	0.315
C3	0.000	0.000	1.496
H4	0.000	1.032	-1.491
H5	0.894	-0.516	-1.491
H6	-0.894	-0.516	-1.491

	C1	N2	C3	H4	H5	H6
C1		1.4315	2.6127	1.0983	1.0983	1.0983
N2	1.4315		1.1813	2.0803	2.0803	2.0803
C3	2.6127	1.1813		3.1606	3.1606	3.1606
H4	1.0983	2.0803	3.1606		1.7883	1.7883
H5	1.0983	2.0803	3.1606	1.7883		1.7883
H6	1.0983	2.0803	3.1606	1.7883	1.7883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	109.939
N2	C1	H5	109.939	N2	C1	H6	109.939
H4	C1	H5	109.000	H4	C1	H6	109.000
H5	C1	H6	109.000

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

using model chemistry: BLYP/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	-0.490
2	N	-0.116
3	C	-0.110
4	H	0.239
5	H	0.239
6	H	0.239

	x	y	z	Total
	0.000	0.000	-3.866	3.866
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/6-311G*

States and conformations

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