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	hartrees
Energy at 0K	-131.959396
Energy at 298.15K	-131.961825
Nuclear repulsion energy	60.038367

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2986	2930	10.90
2	A₁	2219	2178	80.12
3	A₁	1396	1370	0.12
4	A₁	1007	989	4.97
5	E	3071	3013	1.96
5	E	3071	3013	1.96
6	E	1429	1402	12.81
6	E	1429	1402	12.81
7	E	1094	1074	0.98
7	E	1094	1074	0.98
8	E	300	294	0.57
8	E	300	294	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.095
N2	0.000	0.000	0.302
C3	0.000	0.000	1.484
H4	0.000	1.033	-1.482
H5	0.894	-0.516	-1.482
H6	-0.894	-0.516	-1.482

	C1	N2	C3	H4	H5	H6
C1		1.3974	2.5795	1.1029	1.1029	1.1029
N2	1.3974		1.1821	2.0616	2.0616	2.0616
C3	2.5795	1.1821		3.1410	3.1410	3.1410
H4	1.1029	2.0616	3.1410		1.7889	1.7889
H5	1.1029	2.0616	3.1410	1.7889		1.7889
H6	1.1029	2.0616	3.1410	1.7889	1.7889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	110.532
N2	C1	H5	110.532	N2	C1	H6	110.532
H4	C1	H5	108.390	H4	C1	H6	108.390
H5	C1	H6	108.390

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

using model chemistry: LSDA/6-31G**

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	-0.341
2	N	-0.136
3	C	-0.103
4	H	0.193
5	H	0.193
6	H	0.193

	x	y	z	Total
	0.000	0.000	-3.762	3.762
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/6-31G**

States and conformations

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