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	hartrees
Energy at 0K	-132.664409
Energy at 298.15K	-132.666815
Nuclear repulsion energy	59.973276

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3063	2936	17.90
2	A₁	2258	2164	115.31
3	A₁	1459	1398	3.38
4	A₁	985	944	11.43
5	E	3149	3018	7.12
5	E	3149	3018	7.12
6	E	1495	1433	9.96
6	E	1495	1433	9.96
7	E	1146	1098	0.01
7	E	1146	1098	0.01
8	E	284	272	0.97
8	E	284	272	0.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.106
N2	0.000	0.000	0.309
C3	0.000	0.000	1.486
H4	0.000	1.027	-1.480
H5	0.890	-0.514	-1.480
H6	-0.890	-0.514	-1.480

	C1	N2	C3	H4	H5	H6
C1		1.4141	2.5913	1.0935	1.0935	1.0935
N2	1.4141		1.1772	2.0629	2.0629	2.0629
C3	2.5913	1.1772		3.1390	3.1390	3.1390
H4	1.0935	2.0629	3.1390		1.7792	1.7792
H5	1.0935	2.0629	3.1390	1.7792		1.7792
H6	1.0935	2.0629	3.1390	1.7792	1.7792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	110.046
N2	C1	H5	110.046	N2	C1	H6	110.046
H4	C1	H5	108.890	H4	C1	H6	108.890
H5	C1	H6	108.890

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

using model chemistry: B3PW91/6-31G**

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	-0.261
2	N	-0.228
3	C	-0.048
4	H	0.179
5	H	0.179
6	H	0.179

	x	y	z	Total
	0.000	0.000	-3.667	3.667
CHELPG
AIM
ESP

<r²>	42.520
(<r²>)^1/2	6.521

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

using model chemistry: B3PW91/6-31G**

States and conformations

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