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	hartrees
Energy at 0K	-131.990533
Energy at 298.15K	-131.992948
Nuclear repulsion energy	60.260728

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2978	2929	10.68
2	A₁	2212	2176	87.57
3	A₁	1399	1376	0.10
4	A₁	1001	985	5.42
5	E	3058	3008	2.42
5	E	3058	3008	2.42
6	E	1436	1412	16.16
6	E	1436	1412	16.16
7	E	1101	1083	1.08
7	E	1101	1083	1.08
8	E	293	288	0.58
8	E	293	288	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.093
N2	0.000	0.000	0.304
C3	0.000	0.000	1.477
H4	0.000	1.032	-1.476
H5	0.894	-0.516	-1.476
H6	-0.894	-0.516	-1.476

	C1	N2	C3	H4	H5	H6
C1		1.3972	2.5699	1.1008	1.1008	1.1008
N2	1.3972		1.1726	2.0574	2.0574	2.0574
C3	2.5699	1.1726		3.1275	3.1275	3.1275
H4	1.1008	2.0574	3.1275		1.7880	1.7880
H5	1.1008	2.0574	3.1275	1.7880		1.7880
H6	1.1008	2.0574	3.1275	1.7880	1.7880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	110.326
N2	C1	H5	110.326	N2	C1	H6	110.326
H4	C1	H5	108.603	H4	C1	H6	108.603
H5	C1	H6	108.603

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	-0.622
2	N	-0.117
3	C	-0.110
4	H	0.283
5	H	0.283
6	H	0.283

	x	y	z	Total
	0.000	0.000	-3.988	3.988
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)