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	hartrees
Energy at 0K	-131.956165
Energy at 298.15K	-131.958593
Nuclear repulsion energy	60.031234

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2993	2937	11.31
2	A₁	2221	2179	80.30
3	A₁	1413	1387	0.07
4	A₁	1009	990	5.22
5	E	3074	3017	2.32
5	E	3074	3017	2.32
6	E	1446	1419	13.33
6	E	1446	1419	13.33
7	E	1108	1087	1.00
7	E	1108	1087	1.00
8	E	299	294	0.56
8	E	299	294	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.096
N2	0.000	0.000	0.302
C3	0.000	0.000	1.484
H4	0.000	1.034	-1.482
H5	0.895	-0.517	-1.482
H6	-0.895	-0.517	-1.482

	C1	N2	C3	H4	H5	H6
C1		1.3976	2.5796	1.1036	1.1036	1.1036
N2	1.3976		1.1820	2.0616	2.0616	2.0616
C3	2.5796	1.1820		3.1407	3.1407	3.1407
H4	1.1036	2.0616	3.1407		1.7908	1.7908
H5	1.1036	2.0616	3.1407	1.7908		1.7908
H6	1.1036	2.0616	3.1407	1.7908	1.7908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	110.476
N2	C1	H5	110.476	N2	C1	H6	110.476
H4	C1	H5	108.448	H4	C1	H6	108.448
H5	C1	H6	108.448

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

using model chemistry: LSDA/6-31G*

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	-0.465
2	N	-0.118
3	C	-0.102
4	H	0.228
5	H	0.228
6	H	0.228

	x	y	z	Total
	0.000	0.000	-3.759	3.759
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/6-31G*

States and conformations

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