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	hartrees
Energy at 0K	-132.695810
Energy at 298.15K	-132.698214
Nuclear repulsion energy	60.119955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3054	2941	16.19
2	A₁	2247	2164	126.10
3	A₁	1447	1394	2.60
4	A₁	976	940	11.31
5	E	3135	3019	6.62
5	E	3135	3019	6.62
6	E	1485	1431	12.20
6	E	1485	1431	12.20
7	E	1141	1098	0.01
7	E	1141	1098	0.01
8	E	281	271	0.80
8	E	281	271	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.105
N2	0.000	0.000	0.310
C3	0.000	0.000	1.481
H4	0.000	1.027	-1.476
H5	0.889	-0.514	-1.476
H6	-0.889	-0.514	-1.476

	C1	N2	C3	H4	H5	H6
C1		1.4155	2.5855	1.0918	1.0918	1.0918
N2	1.4155		1.1700	2.0603	2.0603	2.0603
C3	2.5855	1.1700		3.1294	3.1294	3.1294
H4	1.0918	2.0603	3.1294		1.7788	1.7788
H5	1.0918	2.0603	3.1294	1.7788		1.7788
H6	1.0918	2.0603	3.1294	1.7788	1.7788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	109.844
N2	C1	H5	109.844	N2	C1	H6	109.844
H4	C1	H5	109.096	H4	C1	H6	109.096
H5	C1	H6	109.096

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

using model chemistry: B3PW91/6-311G**

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	-0.187
2	N	-0.227
3	C	-0.060
4	H	0.158
5	H	0.158
6	H	0.158

	x	y	z	Total
	0.000	0.000	-3.872	3.872
CHELPG
AIM
ESP

<r²>	42.596
(<r²>)^1/2	6.527

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

using model chemistry: B3PW91/6-311G**

States and conformations

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