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	hartrees
Energy at 0K	-132.549983
Energy at 298.15K	-132.552327
Nuclear repulsion energy	59.437729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2976	2959	16.72
2	A₁	2160	2147	89.99
3	A₁	1377	1369	4.08
4	A₁	957	952	5.71
5	E	3063	3045	4.24
5	E	3063	3045	4.24
6	E	1407	1399	10.59
6	E	1407	1399	10.59
7	E	1084	1078	0.20
7	E	1084	1078	0.20
8	E	269	267	0.18
8	E	269	267	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.112
N2	0.000	0.000	0.308
C3	0.000	0.000	1.499
H4	0.000	1.040	-1.494
H5	0.901	-0.520	-1.494
H6	-0.901	-0.520	-1.494

	C1	N2	C3	H4	H5	H6
C1		1.4198	2.6108	1.1081	1.1081	1.1081
N2	1.4198		1.1909	2.0804	2.0804	2.0804
C3	2.6108	1.1909		3.1683	3.1683	3.1683
H4	1.1081	2.0804	3.1683		1.8017	1.8017
H5	1.1081	2.0804	3.1683	1.8017		1.8017
H6	1.1081	2.0804	3.1683	1.8017	1.8017

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	110.157
N2	C1	H5	110.157	N2	C1	H6	110.157
H4	C1	H5	108.776	H4	C1	H6	108.776
H5	C1	H6	108.776

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.026
2	N	-0.055
3	C	-0.203
4	H	0.077
5	H	0.077
6	H	0.077

	x	y	z	Total
	0.000	0.000	-3.814	3.814
CHELPG
AIM
ESP

<r²>	43.240
(<r²>)^1/2	6.576

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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