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	hartrees
Energy at 0K	-132.670904
Energy at 298.15K	-132.673312
Nuclear repulsion energy	60.132830

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3054	2936	16.52
2	A₁	2246	2159	120.38
3	A₁	1451	1395	4.23
4	A₁	983	945	9.52
5	E	3138	3017	5.67
5	E	3138	3017	5.67
6	E	1483	1426	9.08
6	E	1483	1426	9.09
7	E	1145	1101	0.02
7	E	1145	1101	0.02
8	E	283	272	0.23
8	E	283	272	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.102
N2	0.000	0.000	0.309
C3	0.000	0.000	1.481
H4	0.000	1.027	-1.478
H5	0.889	-0.513	-1.478
H6	-0.889	-0.513	-1.478

	C1	N2	C3	H4	H5	H6
C1		1.4110	2.5828	1.0935	1.0935	1.0935
N2	1.4110		1.1718	2.0606	2.0606	2.0606
C3	2.5828	1.1718		3.1315	3.1315	3.1315
H4	1.0935	2.0606	3.1315		1.7788	1.7788
H5	1.0935	2.0606	3.1315	1.7788		1.7788
H6	1.0935	2.0606	3.1315	1.7788	1.7788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	110.085
N2	C1	H5	110.085	N2	C1	H6	110.085
H4	C1	H5	108.850	H4	C1	H6	108.850
H5	C1	H6	108.850

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

using model chemistry: B3PW91/6-31G(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	-0.346
2	N	0.017
3	C	-0.229
4	H	0.186
5	H	0.186
6	H	0.186

	x	y	z	Total
	0.000	0.000	-3.725	3.725
CHELPG
AIM
ESP

<r²>	42.396
(<r²>)^1/2	6.511

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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