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	hartrees
Energy at 0K	-131.911927
Energy at 298.15K	-131.914386
Nuclear repulsion energy	60.361233

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3209	2922	28.78
2	A₁	2439	2221	249.29
3	A₁	1559	1419	12.94
4	A₁	1008	918	31.40
5	E	3296	3001	11.39
5	E	3296	3001	11.39
6	E	1590	1448	10.27
6	E	1590	1448	10.27
7	E	1238	1128	0.96
7	E	1238	1128	0.96
8	E	288	262	1.19
8	E	288	262	1.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.108
N2	0.000	0.000	0.318
C3	0.000	0.000	1.471
H4	0.000	1.025	-1.468
H5	0.887	-0.512	-1.468
H6	-0.887	-0.512	-1.468

	C1	N2	C3	H4	H5	H6
C1		1.4257	2.5792	1.0864	1.0864	1.0864
N2	1.4257		1.1535	2.0593	2.0593	2.0593
C3	2.5792	1.1535		3.1132	3.1132	3.1132
H4	1.0864	2.0593	3.1132		1.7750	1.7750
H5	1.0864	2.0593	3.1132	1.7750		1.7750
H6	1.0864	2.0593	3.1132	1.7750	1.7750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	109.383
N2	C1	H5	109.383	N2	C1	H6	109.383
H4	C1	H5	109.560	H4	C1	H6	109.560
H5	C1	H6	109.560

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

using model chemistry: HF/aug-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	0.842
2	N	-0.263
3	C	-0.386
4	H	-0.064
5	H	-0.064
6	H	-0.064

	x	y	z	Total
	0.000	0.000	-3.755	3.755
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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