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	hartrees
Energy at 0K	-132.726884
Energy at 298.15K	-132.729278
Nuclear repulsion energy	60.056709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3047	2940	17.69
2	A₁	2238	2160	123.72
3	A₁	1460	1409	6.53
4	A₁	966	932	11.57
5	E	3121	3012	7.26
5	E	3121	3012	7.25
6	E	1489	1437	7.98
6	E	1489	1437	7.98
7	E	1152	1112	0.00
7	E	1152	1112	0.00
8	E	279	269	0.16
8	E	279	269	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.105
N2	0.000	0.000	0.311
C3	0.000	0.000	1.482
H4	0.000	1.027	-1.481
H5	0.889	-0.513	-1.481
H6	-0.889	-0.513	-1.481

	C1	N2	C3	H4	H5	H6
C1		1.4159	2.5873	1.0934	1.0934	1.0934
N2	1.4159		1.1714	2.0651	2.0651	2.0651
C3	2.5873	1.1714		3.1359	3.1359	3.1359
H4	1.0934	2.0651	3.1359		1.7785	1.7785
H5	1.0934	2.0651	3.1359	1.7785		1.7785
H6	1.0934	2.0651	3.1359	1.7785	1.7785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	110.101
N2	C1	H5	110.101	N2	C1	H6	110.101
H4	C1	H5	108.834	H4	C1	H6	108.834
H5	C1	H6	108.834

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

using model chemistry: B3LYP/6-31G(2df,p)

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	-0.296
2	N	0.045
3	C	-0.242
4	H	0.164
5	H	0.164
6	H	0.164

	x	y	z	Total
	0.000	0.000	-3.703	3.703
CHELPG
AIM
ESP

<r²>	42.568
(<r²>)^1/2	6.524

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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