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	hartrees
Energy at 0K	-132.680197
Energy at 298.15K	-132.682613
Nuclear repulsion energy	60.079443

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3082	2933	17.42
2	A₁	2279	2169	120.52
3	A₁	1468	1397	3.32
4	A₁	995	947	11.99
5	E	3170	3016	6.52
5	E	3170	3016	6.52
6	E	1504	1431	10.22
6	E	1504	1431	10.22
7	E	1153	1097	0.01
7	E	1153	1097	0.01
8	E	286	272	1.05
8	E	286	272	1.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.104
N2	0.000	0.000	0.308
C3	0.000	0.000	1.483
H4	0.000	1.026	-1.478
H5	0.888	-0.513	-1.478
H6	-0.888	-0.513	-1.478

	C1	N2	C3	H4	H5	H6
C1		1.4120	2.5867	1.0917	1.0917	1.0917
N2	1.4120		1.1747	2.0594	2.0594	2.0594
C3	2.5867	1.1747		3.1332	3.1332	3.1332
H4	1.0917	2.0594	3.1332		1.7766	1.7766
H5	1.0917	2.0594	3.1332	1.7766		1.7766
H6	1.0917	2.0594	3.1332	1.7766	1.7766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	110.022
N2	C1	H5	110.022	N2	C1	H6	110.022
H4	C1	H5	108.915	H4	C1	H6	108.915
H5	C1	H6	108.915

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

using model chemistry: mPW1PW91/6-31G**

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	-0.264
2	N	-0.240
3	C	-0.041
4	H	0.181
5	H	0.181
6	H	0.181

	x	y	z	Total
	0.000	0.000	-3.659	3.659
CHELPG
AIM
ESP

<r²>	42.404
(<r²>)^1/2	6.512

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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