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	hartrees
Energy at 0K	-132.010598
Energy at 298.15K	-132.013015
Nuclear repulsion energy	60.398700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2975	2942	8.30
2	A₁	2215	2191	85.04
3	A₁	1380	1365	0.04
4	A₁	998	987	4.24
5	E	3053	3020	0.72
5	E	3053	3020	0.72
6	E	1411	1396	13.83
6	E	1411	1396	13.83
7	E	1087	1076	0.64
7	E	1087	1076	0.64
8	E	292	289	0.15
8	E	292	289	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.091
N2	0.000	0.000	0.304
C3	0.000	0.000	1.473
H4	0.000	1.030	-1.473
H5	0.892	-0.515	-1.473
H6	-0.892	-0.515	-1.473

	C1	N2	C3	H4	H5	H6
C1		1.3945	2.5636	1.0991	1.0991	1.0991
N2	1.3945		1.1691	2.0539	2.0539	2.0539
C3	2.5636	1.1691		3.1208	3.1208	3.1208
H4	1.0991	2.0539	3.1208		1.7848	1.7848
H5	1.0991	2.0539	3.1208	1.7848		1.7848
H6	1.0991	2.0539	3.1208	1.7848	1.7848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	110.348
N2	C1	H5	110.348	N2	C1	H6	110.348
H4	C1	H5	108.581	H4	C1	H6	108.581
H5	C1	H6	108.581

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

using model chemistry: LSDA/cc-pVTZ

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	-0.175
2	N	0.092
3	C	-0.308
4	H	0.130
5	H	0.130
6	H	0.130

	x	y	z	Total
	0.000	0.000	-4.010	4.010
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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