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	hartrees
Energy at 0K	-132.768987
Energy at 298.15K	-132.771379
Nuclear repulsion energy	60.175610

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3047	2945	16.57
2	A₁	2241	2166	125.72
3	A₁	1458	1409	4.73
4	A₁	953	921	13.11
5	E	3116	3012	6.49
5	E	3116	3012	6.49
6	E	1492	1443	9.94
6	E	1492	1443	9.94
7	E	1149	1111	0.02
7	E	1149	1111	0.02
8	E	276	267	0.26
8	E	276	267	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.106
N2	0.000	0.000	0.313
C3	0.000	0.000	1.479
H4	0.000	1.024	-1.476
H5	0.887	-0.512	-1.476
H6	-0.887	-0.512	-1.476

	C1	N2	C3	H4	H5	H6
C1		1.4193	2.5849	1.0890	1.0890	1.0890
N2	1.4193		1.1656	2.0615	2.0615	2.0615
C3	2.5849	1.1656		3.1271	3.1271	3.1271
H4	1.0890	2.0615	3.1271		1.7741	1.7741
H5	1.0890	2.0615	3.1271	1.7741		1.7741
H6	1.0890	2.0615	3.1271	1.7741	1.7741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	109.848
N2	C1	H5	109.848	N2	C1	H6	109.848
H4	C1	H5	109.091	H4	C1	H6	109.091
H5	C1	H6	109.091

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

using model chemistry: B3LYP/cc-pVTZ

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	-0.129
2	N	0.057
3	C	-0.282
4	H	0.118
5	H	0.118
6	H	0.118

	x	y	z	Total
	0.000	0.000	-3.869	3.869
CHELPG
AIM
ESP

<r²>	42.752
(<r²>)^1/2	6.538

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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