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	hartrees
Energy at 0K	-131.934185
Energy at 298.15K	-131.936540
Nuclear repulsion energy	58.973434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2984	2964	14.47
2	A₁	2098	2084	77.02
3	A₁	1442	1432	2.34
4	A₁	866	861	13.65
5	E	3047	3027	10.79
5	E	3047	3027	10.79
6	E	1521	1511	12.01
6	E	1521	1511	12.01
7	E	1129	1122	0.04
7	E	1129	1122	0.03
8	E	276	274	1.94
8	E	276	274	1.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.131
N2	0.000	0.000	0.318
C3	0.000	0.000	1.512
H4	0.000	1.036	-1.504
H5	0.897	-0.518	-1.504
H6	-0.897	-0.518	-1.504

	C1	N2	C3	H4	H5	H6
C1		1.4489	2.6436	1.1011	1.1011	1.1011
N2	1.4489		1.1948	2.0955	2.0955	2.0955
C3	2.6436	1.1948		3.1892	3.1892	3.1892
H4	1.1011	2.0955	3.1892		1.7946	1.7946
H5	1.1011	2.0955	3.1892	1.7946		1.7946
H6	1.1011	2.0955	3.1892	1.7946	1.7946

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	109.780
N2	C1	H5	109.780	N2	C1	H6	109.780
H4	C1	H5	109.161	H4	C1	H6	109.161
H5	C1	H6	109.161

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

using model chemistry: BLYP/3-21G*

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	-0.365
2	N	-0.482
3	C	0.151
4	H	0.232
5	H	0.232
6	H	0.232

	x	y	z	Total
	0.000	0.000	-3.771	3.771
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/3-21G*

States and conformations

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