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	hartrees
Energy at 0K	-132.716572
Energy at 298.15K	-132.718962
Nuclear repulsion energy	59.858337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3064	2936	19.19
2	A₁	2250	2155	118.59
3	A₁	1481	1419	5.90
4	A₁	969	929	14.34
5	E	3138	3007	9.61
5	E	3138	3007	9.61
6	E	1517	1453	8.76
6	E	1517	1453	8.76
7	E	1162	1114	0.01
7	E	1162	1114	0.01
8	E	279	267	0.76
8	E	279	267	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.109
N2	0.000	0.000	0.311
C3	0.000	0.000	1.488
H4	0.000	1.028	-1.483
H5	0.891	-0.514	-1.483
H6	-0.891	-0.514	-1.483

	C1	N2	C3	H4	H5	H6
C1		1.4203	2.5976	1.0943	1.0943	1.0943
N2	1.4203		1.1773	2.0681	2.0681	2.0681
C3	2.5976	1.1773		3.1445	3.1445	3.1445
H4	1.0943	2.0681	3.1445		1.7812	1.7812
H5	1.0943	2.0681	3.1445	1.7812		1.7812
H6	1.0943	2.0681	3.1445	1.7812	1.7812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	109.983
N2	C1	H5	109.983	N2	C1	H6	109.983
H4	C1	H5	108.955	H4	C1	H6	108.955
H5	C1	H6	108.955

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

using model chemistry: B3LYPultrafine/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	-0.334
2	N	-0.201
3	C	-0.053
4	H	0.196
5	H	0.196
6	H	0.196

	x	y	z	Total
	0.000	0.000	-3.626	3.626
CHELPG
AIM
ESP

<r²>	42.717
(<r²>)^1/2	6.536

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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