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	hartrees
Energy at 0K	-132.667513
Energy at 298.15K	-132.669966
HF Energy	-132.667513
Nuclear repulsion energy	60.172857

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3078	2931	13.43
2	A₁	2285	2176	141.54
3	A₁	1457	1387	4.99
4	A₁	991	944	12.95
5	E	3165	3014	3.80
5	E	3164	3014	3.89
6	E	1493	1422	8.69
6	E	1493	1422	8.60
7	E	1152	1097	0.00
7	E	1152	1097	0.00
8	E	300	286	0.27
8	E	300	286	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.106
N2	0.000	0.000	0.312
C3	0.000	0.000	1.478
H4	0.000	1.027	-1.473
H5	0.890	-0.514	-1.473
H6	-0.890	-0.514	-1.473

	C1	N2	C3	H4	H5	H6
C1		1.4180	2.5835	1.0908	1.0908	1.0908
N2	1.4180		1.1656	2.0593	2.0593	2.0593
C3	2.5835	1.1656		3.1240	3.1240	3.1240
H4	1.0908	2.0593	3.1240		1.7793	1.7793
H5	1.0908	2.0593	3.1240	1.7793		1.7793
H6	1.0908	2.0593	3.1240	1.7793	1.7793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	109.648
N2	C1	H5	109.648	N2	C1	H6	109.648
H4	C1	H5	109.294	H4	C1	H6	109.294
H5	C1	H6	109.294

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

using model chemistry: M06-2X/6-31G(2df,p)

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	-0.309
2	N	-0.013
3	C	-0.216
4	H	0.179
5	H	0.179
6	H	0.179

	x	y	z	Total
	0.000	0.000	-3.688	3.688
CHELPG
AIM
ESP

	x	y	z
x	3.029	0.000	0.000
y	0.000	3.023	0.004
z	0.000	0.004	5.318

<r²>	42.411
(<r²>)^1/2	6.512

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

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

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