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	hartrees
Energy at 0K	-132.541946
Energy at 298.15K	-132.544312
Nuclear repulsion energy	59.533598

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2993	2951	17.41
2	A₁	2169	2138	91.51
3	A₁	1427	1407	2.61
4	A₁	957	944	7.51
5	E	3071	3027	7.24
5	E	3071	3027	7.24
6	E	1467	1446	9.91
6	E	1467	1446	9.91
7	E	1119	1103	0.09
7	E	1119	1103	0.09
8	E	276	272	0.70
8	E	276	272	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.112
N2	0.000	0.000	0.308
C3	0.000	0.000	1.497
H4	0.000	1.036	-1.491
H5	0.897	-0.518	-1.491
H6	-0.897	-0.518	-1.491

	C1	N2	C3	H4	H5	H6
C1		1.4195	2.6090	1.1027	1.1027	1.1027
N2	1.4195		1.1895	2.0753	2.0753	2.0753
C3	2.6090	1.1895		3.1624	3.1624	3.1624
H4	1.1027	2.0753	3.1624		1.7936	1.7936
H5	1.1027	2.0753	3.1624	1.7936		1.7936
H6	1.1027	2.0753	3.1624	1.7936	1.7936

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	110.103
N2	C1	H5	110.103	N2	C1	H6	110.103
H4	C1	H5	108.832	H4	C1	H6	108.832
H5	C1	H6	108.832

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

using model chemistry: PBEPBE/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	-0.391
2	N	-0.161
3	C	-0.075
4	H	0.209
5	H	0.209
6	H	0.209

	x	y	z	Total
	0.000	0.000	-3.676	3.676
CHELPG
AIM
ESP

<r²>	43.009
(<r²>)^1/2	6.558

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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