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	hartrees
Energy at 0K	-131.811431
Energy at 298.15K	-131.813821
Nuclear repulsion energy	59.118512

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2990	2962	11.68
2	A₁	2112	2092	71.74
3	A₁	1431	1418	0.31
4	A₁	897	888	10.18
5	E	3064	3036	7.20
5	E	3064	3036	7.20
6	E	1509	1496	14.68
6	E	1509	1496	14.68
7	E	1122	1112	0.26
7	E	1122	1112	0.26
8	E	286	283	2.46
8	E	286	283	2.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.125
N2	0.000	0.000	0.313
C3	0.000	0.000	1.509
H4	0.000	1.037	-1.499
H5	0.898	-0.519	-1.499
H6	-0.898	-0.519	-1.499

	C1	N2	C3	H4	H5	H6
C1		1.4382	2.6335	1.1026	1.1026	1.1026
N2	1.4382		1.1953	2.0883	2.0883	2.0883
C3	2.6335	1.1953		3.1817	3.1817	3.1817
H4	1.1026	2.0883	3.1817		1.7963	1.7963
H5	1.1026	2.0883	3.1817	1.7963		1.7963
H6	1.1026	2.0883	3.1817	1.7963	1.7963

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	109.850
N2	C1	H5	109.850	N2	C1	H6	109.850
H4	C1	H5	109.090	H4	C1	H6	109.090
H5	C1	H6	109.090

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

using model chemistry: PBEPBE/3-21G

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	-0.436
2	N	-0.500
3	C	0.161
4	H	0.258
5	H	0.258
6	H	0.258

	x	y	z	Total
	0.000	0.000	-3.798	3.798
CHELPG
AIM
ESP

<r²>	43.544
(<r²>)^1/2	6.599

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

using model chemistry: PBEPBE/3-21G

States and conformations

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