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	hartrees
Energy at 0K	-131.994445
Energy at 298.15K	-131.996861
Nuclear repulsion energy	60.254623

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2975	2939	8.93
2	A₁	2212	2185	86.35
3	A₁	1382	1365	0.02
4	A₁	998	986	4.89
5	E	3056	3018	1.26
5	E	3056	3018	1.26
6	E	1415	1398	15.81
6	E	1415	1398	15.81
7	E	1088	1075	0.99
7	E	1088	1075	0.99
8	E	293	289	0.56
8	E	293	289	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.094
N2	0.000	0.000	0.304
C3	0.000	0.000	1.477
H4	0.000	1.033	-1.475
H5	0.894	-0.516	-1.475
H6	-0.894	-0.516	-1.475

	C1	N2	C3	H4	H5	H6
C1		1.3978	2.5704	1.1008	1.1008	1.1008
N2	1.3978		1.1726	2.0572	2.0572	2.0572
C3	2.5704	1.1726		3.1273	3.1273	3.1273
H4	1.1008	2.0572	3.1273		1.7884	1.7884
H5	1.1008	2.0572	3.1273	1.7884		1.7884
H6	1.1008	2.0572	3.1273	1.7884	1.7884

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	110.279
N2	C1	H5	110.279	N2	C1	H6	110.279
H4	C1	H5	108.651	H4	C1	H6	108.651
H5	C1	H6	108.651

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

using model chemistry: LSDA/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	-0.302
2	N	-0.152
3	C	-0.114
4	H	0.190
5	H	0.190
6	H	0.190

	x	y	z	Total
	0.000	0.000	-3.993	3.993
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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