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	hartrees
Energy at 0K	-130.233171
Energy at 298.15K	-130.235641
Nuclear repulsion energy	59.567394

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3552	2900	1.69
2	A₁	2600	2123	208.08
3	A₁	1711	1397	16.54
4	A₁	1109	906	19.05
5	E	3729	3045	0.71
5	E	3729	3045	0.71
6	E	1779	1453	6.05
6	E	1779	1453	6.05
7	E	1312	1071	2.14
7	E	1312	1071	2.14
8	E	332	271	1.70
8	E	332	271	1.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.124
N2	0.000	0.000	0.323
C3	0.000	0.000	1.494
H4	0.000	1.028	-1.494
H5	0.890	-0.514	-1.494
H6	-0.890	-0.514	-1.494

	C1	N2	C3	H4	H5	H6
C1		1.4467	2.6180	1.0922	1.0922	1.0922
N2	1.4467		1.1712	2.0873	2.0873	2.0873
C3	2.6180	1.1712		3.1598	3.1598	3.1598
H4	1.0922	2.0873	3.1598		1.7798	1.7798
H5	1.0922	2.0873	3.1598	1.7798		1.7798
H6	1.0922	2.0873	3.1598	1.7798	1.7798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	109.804
N2	C1	H5	109.804	N2	C1	H6	109.804
H4	C1	H5	109.136	H4	C1	H6	109.136
H5	C1	H6	109.136

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

using model chemistry: HF/STO-3G

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	-0.062
2	N	-0.332
3	C	0.098
4	H	0.099
5	H	0.099
6	H	0.099

	x	y	z	Total
	0.000	0.000	-2.955	2.955
CHELPG
AIM
ESP

<r²>	42.379
(<r²>)^1/2	6.510

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

using model chemistry: HF/STO-3G

States and conformations

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