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	hartrees
Energy at 0K	-22.308084
Energy at 298.15K	-22.310669
Nuclear repulsion energy	32.266790

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3187	2908	42.77
2	A₁	2352	2146	258.08
3	A₁	1593	1454	7.05
4	A₁	993	906	39.70
5	E	3291	3003	24.14
5	E	3291	3003	24.14
6	E	1633	1490	12.67
6	E	1633	1490	12.67
7	E	1267	1156	1.97
7	E	1267	1156	1.97
8	E	339	309	6.18
8	E	339	309	6.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.120
N2	0.000	0.000	0.318
C3	0.000	0.000	1.489
H4	0.000	1.020	-1.483
H5	0.883	-0.510	-1.483
H6	-0.883	-0.510	-1.483

	C1	N2	C3	H4	H5	H6
C1		1.4379	2.6089	1.0823	1.0823	1.0823
N2	1.4379		1.1709	2.0695	2.0695	2.0695
C3	2.6089	1.1709		3.1419	3.1419	3.1419
H4	1.0823	2.0695	3.1419		1.7660	1.7660
H5	1.0823	2.0695	3.1419	1.7660		1.7660
H6	1.0823	2.0695	3.1419	1.7660	1.7660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	109.596
N2	C1	H5	109.596	N2	C1	H6	109.596
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: HF/CEP-121G

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	-0.279
2	N	-0.080
3	C	-0.203
4	H	0.187
5	H	0.187
6	H	0.187

	x	y	z	Total
	0.000	0.000	-3.774	3.774
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/CEP-121G

States and conformations

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