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	hartrees
Energy at 0K	-132.766856
Energy at 298.15K	-132.769252
HF Energy	-132.766856
Nuclear repulsion energy	60.132968

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3052	2946	17.21
2	A₁	2248	2171	133.91
3	A₁	1459	1409	3.51
4	A₁	951	918	14.61
5	E	3123	3015	6.91
5	E	3123	3015	6.91
6	E	1495	1443	11.32
6	E	1495	1443	11.32
7	E	1150	1110	0.09
7	E	1150	1110	0.09
8	E	279	269	1.05
8	E	279	269	1.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.107
N2	0.000	0.000	0.313
C3	0.000	0.000	1.480
H4	0.000	1.026	-1.476
H5	0.888	-0.513	-1.476
H6	-0.888	-0.513	-1.476

	C1	N2	C3	H4	H5	H6
C1		1.4204	2.5867	1.0901	1.0901	1.0901
N2	1.4204		1.1663	2.0625	2.0625	2.0625
C3	2.5867	1.1663		3.1286	3.1286	3.1286
H4	1.0901	2.0625	3.1286		1.7767	1.7767
H5	1.0901	2.0625	3.1286	1.7767		1.7767
H6	1.0901	2.0625	3.1286	1.7767	1.7767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	109.784
N2	C1	H5	109.784	N2	C1	H6	109.784
H4	C1	H5	109.157	H4	C1	H6	109.157
H5	C1	H6	109.157

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

using model chemistry: B3LYP/TZVP

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	-0.296
2	N	-0.032
3	C	-0.152
4	H	0.160
5	H	0.160
6	H	0.160

	x	y	z	Total
	0.000	0.000	-3.911	3.911
CHELPG
AIM
ESP

<r²>	42.893
(<r²>)^1/2	6.549

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

using model chemistry: B3LYP/TZVP

States and conformations

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