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	hartrees
Energy at 0K	-131.958801
Energy at 298.15K	-131.961196
Nuclear repulsion energy	59.918469

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2976	2943	10.48
2	A₁	2210	2185	77.64
3	A₁	1359	1344	0.45
4	A₁	1007	996	3.63
5	E	3067	3033	0.67
5	E	3067	3033	0.67
6	E	1386	1370	14.01
6	E	1386	1370	14.01
7	E	1070	1058	1.40
7	E	1070	1058	1.39
8	E	288	285	0.10
8	E	288	285	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.096
N2	0.000	0.000	0.302
C3	0.000	0.000	1.486
H4	0.000	1.039	-1.485
H5	0.900	-0.519	-1.485
H6	-0.900	-0.519	-1.485

	C1	N2	C3	H4	H5	H6
C1		1.3986	2.5821	1.1093	1.1093	1.1093
N2	1.3986		1.1835	2.0674	2.0674	2.0674
C3	2.5821	1.1835		3.1473	3.1473	3.1473
H4	1.1093	2.0674	3.1473		1.7995	1.7995
H5	1.1093	2.0674	3.1473	1.7995		1.7995
H6	1.1093	2.0674	3.1473	1.7995	1.7995

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	110.515
N2	C1	H5	110.515	N2	C1	H6	110.515
H4	C1	H5	108.408	H4	C1	H6	108.408
H5	C1	H6	108.408

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

using model chemistry: LSDA/cc-pVDZ

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	-0.103
2	N	-0.001
3	C	-0.234
4	H	0.113
5	H	0.113
6	H	0.113

	x	y	z	Total
	0.000	0.000	-3.913	3.913
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/cc-pVDZ

States and conformations

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