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	hartrees
Energy at 0K	-131.948277
Energy at 298.15K	-131.950768
HF Energy	-131.948277
Nuclear repulsion energy	60.734113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3201	2901	25.69
2	A₁	2448	2219	239.99
3	A₁	1581	1433	13.27
4	A₁	1005	911	32.23
5	E	3277	2970	12.30
5	E	3277	2970	12.30
6	E	1613	1462	9.34
6	E	1613	1462	9.34
7	E	1253	1136	0.96
7	E	1253	1136	0.96
8	E	302	274	0.99
8	E	302	274	0.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.102
N2	0.000	0.000	0.318
C3	0.000	0.000	1.462
H4	0.000	1.017	-1.463
H5	0.881	-0.509	-1.463
H6	-0.881	-0.509	-1.463

	C1	N2	C3	H4	H5	H6
C1		1.4203	2.5638	1.0794	1.0794	1.0794
N2	1.4203		1.1436	2.0510	2.0510	2.0510
C3	2.5638	1.1436		3.0964	3.0964	3.0964
H4	1.0794	2.0510	3.0964		1.7621	1.7621
H5	1.0794	2.0510	3.0964	1.7621		1.7621
H6	1.0794	2.0510	3.0964	1.7621	1.7621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	109.520
N2	C1	H5	109.520	N2	C1	H6	109.520
H4	C1	H5	109.422	H4	C1	H6	109.422
H5	C1	H6	109.422

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

using model chemistry: HF/Def2TZVPP

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	-0.014
2	N	-0.180
3	C	-0.106
4	H	0.100
5	H	0.100
6	H	0.100

	x	y	z	Total
	0.000	0.000	-3.758	3.758
CHELPG
AIM
ESP

<r²>	42.263
(<r²>)^1/2	6.501

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

using model chemistry: HF/Def2TZVPP

States and conformations

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