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	hartrees
Energy at 0K	-131.851396
Energy at 298.15K	-131.854012
Nuclear repulsion energy	60.056572

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3236	2912	42.65
2	A₁	2391	2152	247.78
3	A₁	1610	1449	3.59
4	A₁	1004	904	39.23
5	E	3331	2998	26.37
5	E	3331	2998	26.37
6	E	1649	1484	15.54
6	E	1649	1484	15.54
7	E	1278	1150	1.00
7	E	1278	1150	1.00
8	E	359	323	5.24
8	E	359	323	5.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.113
N2	0.000	0.000	0.316
C3	0.000	0.000	1.484
H4	0.000	1.017	-1.480
H5	0.880	-0.508	-1.480
H6	-0.880	-0.508	-1.480

	C1	N2	C3	H4	H5	H6
C1		1.4293	2.5972	1.0806	1.0806	1.0806
N2	1.4293		1.1679	2.0635	2.0635	2.0635
C3	2.5972	1.1679		3.1331	3.1331	3.1331
H4	1.0806	2.0635	3.1331		1.7608	1.7608
H5	1.0806	2.0635	3.1331	1.7608		1.7608
H6	1.0806	2.0635	3.1331	1.7608	1.7608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	109.818
N2	C1	H5	109.818	N2	C1	H6	109.818
H4	C1	H5	109.123	H4	C1	H6	109.123
H5	C1	H6	109.123

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

using model chemistry: HF/LANL2DZ

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	-0.395
2	N	-0.208
3	C	-0.064
4	H	0.222
5	H	0.222
6	H	0.222

	x	y	z	Total
	0.000	0.000	-3.684	3.684
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/LANL2DZ

States and conformations

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