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	hartrees
Energy at 0K	-132.723600
Energy at 298.15K	-132.725967
Nuclear repulsion energy	59.741058

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3043	2952	18.70
2	A₁	2239	2172	116.52
3	A₁	1433	1390	7.44
4	A₁	967	938	11.94
5	E	3125	3031	6.28
5	E	3125	3031	6.28
6	E	1459	1416	9.96
6	E	1459	1416	9.96
7	E	1129	1095	0.02
7	E	1129	1095	0.02
8	E	270	262	0.19
8	E	270	262	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.110
N2	0.000	0.000	0.311
C3	0.000	0.000	1.490
H4	0.000	1.034	-1.487
H5	0.895	-0.517	-1.487
H6	-0.895	-0.517	-1.487

	C1	N2	C3	H4	H5	H6
C1		1.4214	2.6001	1.1005	1.1005	1.1005
N2	1.4214		1.1787	2.0743	2.0743	2.0743
C3	2.6001	1.1787		3.1513	3.1513	3.1513
H4	1.1005	2.0743	3.1513		1.7908	1.7908
H5	1.1005	2.0743	3.1513	1.7908		1.7908
H6	1.1005	2.0743	3.1513	1.7908	1.7908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	110.023
N2	C1	H5	110.023	N2	C1	H6	110.023
H4	C1	H5	108.914	H4	C1	H6	108.914
H5	C1	H6	108.914

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

using model chemistry: B3LYP/cc-pVDZ

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	0.075
2	N	-0.077
3	C	-0.192
4	H	0.064
5	H	0.064
6	H	0.064

	x	y	z	Total
	0.000	0.000	-3.777	3.777
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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