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	hartrees
Energy at 0K	-130.860658
Energy at 298.15K	-130.862902
Nuclear repulsion energy	57.908050

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3219	2941	0.21
2	A₁	2170	1983	108.93
3	A₁	1501	1372	3.36
4	A₁	943	861	3.57
5	E	3383	3091	0.41
5	E	3383	3091	0.41
6	E	1588	1451	9.70
6	E	1588	1451	9.70
7	E	1147	1048	0.05
7	E	1147	1048	0.05
8	E	275	251	1.37
8	E	275	251	1.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.153
N2	0.000	0.000	0.319
C3	0.000	0.000	1.544
H4	0.000	1.048	-1.527
H5	0.908	-0.524	-1.527
H6	-0.908	-0.524	-1.527

	C1	N2	C3	H4	H5	H6
C1		1.4723	2.6972	1.1129	1.1129	1.1129
N2	1.4723		1.2249	2.1229	2.1229	2.1229
C3	2.6972	1.2249		3.2449	3.2449	3.2449
H4	1.1129	2.1229	3.2449		1.8156	1.8156
H5	1.1129	2.1229	3.2449	1.8156		1.8156
H6	1.1129	2.1229	3.2449	1.8156	1.8156

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	109.623
N2	C1	H5	109.623	N2	C1	H6	109.623
H4	C1	H5	109.319	H4	C1	H6	109.319
H5	C1	H6	109.319

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

using model chemistry: PBEPBE/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	-0.145
2	N	-0.222
3	C	0.011
4	H	0.119
5	H	0.119
6	H	0.119

	x	y	z	Total
	0.000	0.000	-3.134	3.134
CHELPG
AIM
ESP

<r²>	43.990
(<r²>)^1/2	6.633

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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