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	hartrees
Energy at 0K	-132.687103
Energy at 298.15K	-132.689522
Nuclear repulsion energy	60.234927

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3073	2934	16.09
2	A₁	2267	2164	125.59
3	A₁	1460	1394	4.22
4	A₁	992	947	10.02
5	E	3159	3015	5.19
5	E	3159	3015	5.19
6	E	1492	1424	9.30
6	E	1492	1424	9.30
7	E	1152	1100	0.01
7	E	1152	1100	0.01
8	E	286	273	0.25
8	E	286	273	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.100
N2	0.000	0.000	0.309
C3	0.000	0.000	1.478
H4	0.000	1.026	-1.475
H5	0.888	-0.513	-1.475
H6	-0.888	-0.513	-1.475

	C1	N2	C3	H4	H5	H6
C1		1.4091	2.5784	1.0918	1.0918	1.0918
N2	1.4091		1.1694	2.0574	2.0574	2.0574
C3	2.5784	1.1694		3.1259	3.1259	3.1259
H4	1.0918	2.0574	3.1259		1.7763	1.7763
H5	1.0918	2.0574	3.1259	1.7763		1.7763
H6	1.0918	2.0574	3.1259	1.7763	1.7763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	110.058
N2	C1	H5	110.058	N2	C1	H6	110.058
H4	C1	H5	108.878	H4	C1	H6	108.878
H5	C1	H6	108.878

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

using model chemistry: mPW1PW91/6-31G(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	-0.347
2	N	0.009
3	C	-0.226
4	H	0.188
5	H	0.188
6	H	0.188

	x	y	z	Total
	0.000	0.000	-3.715	3.715
CHELPG
AIM
ESP

<r²>	42.280
(<r²>)^1/2	6.502

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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