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	hartrees
Energy at 0K	-22.954247
Energy at 298.15K	-22.956566
Nuclear repulsion energy	31.838310

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3058	2953	32.13
2	A₁	2201	2126	144.35
3	A₁	1447	1398	6.12
4	A₁	929	897	18.69
5	E	3137	3030	21.31
5	E	3137	3030	21.32
6	E	1484	1433	9.53
6	E	1484	1433	9.53
7	E	1134	1095	0.01
7	E	1134	1095	0.01
8	E	259	250	1.25
8	E	259	250	1.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.129
N2	0.000	0.000	0.316
C3	0.000	0.000	1.509
H4	0.000	1.039	-1.499
H5	0.900	-0.519	-1.499
H6	-0.900	-0.519	-1.499

	C1	N2	C3	H4	H5	H6
C1		1.4449	2.6380	1.1026	1.1026	1.1026
N2	1.4449		1.1931	2.0910	2.0910	2.0910
C3	2.6380	1.1931		3.1821	3.1821	3.1821
H4	1.1026	2.0910	3.1821		1.7992	1.7992
H5	1.1026	2.0910	3.1821	1.7992		1.7992
H6	1.1026	2.0910	3.1821	1.7992	1.7992

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	109.597
N2	C1	H5	109.597	N2	C1	H6	109.597
H4	C1	H5	109.346	H4	C1	H6	109.346
H5	C1	H6	109.346

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

using model chemistry: B3LYP/CEP-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	-0.520
2	N	0.454
3	C	-0.586
4	H	0.217
5	H	0.217
6	H	0.217

	x	y	z	Total
	0.000	0.000	-3.954	3.954
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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