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	hartrees
Energy at 0K	-132.596376
Energy at 298.15K	-132.598741
HF Energy	-132.596376
Nuclear repulsion energy	59.864023

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2981	2945	14.57
2	A₁	2163	2137	102.66
3	A₁	1399	1382	2.01
4	A₁	947	935	6.54
5	E	3055	3018	4.45
5	E	3055	3018	4.46
6	E	1436	1419	10.87
6	E	1436	1419	10.87
7	E	1101	1088	0.00
7	E	1101	1088	0.00
8	E	275	272	0.32
8	E	275	272	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.109
N2	0.000	0.000	0.312
C3	0.000	0.000	1.485
H4	0.000	1.032	-1.480
H5	0.894	-0.516	-1.480
H6	-0.894	-0.516	-1.480

	C1	N2	C3	H4	H5	H6
C1		1.4204	2.5941	1.0967	1.0967	1.0967
N2	1.4204		1.1737	2.0673	2.0673	2.0673
C3	2.5941	1.1737		3.1393	3.1393	3.1393
H4	1.0967	2.0673	3.1393		1.7878	1.7878
H5	1.0967	2.0673	3.1393	1.7878		1.7878
H6	1.0967	2.0673	3.1393	1.7878	1.7878

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	109.753
N2	C1	H5	109.753	N2	C1	H6	109.753
H4	C1	H5	109.188	H4	C1	H6	109.188
H5	C1	H6	109.188

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.154
2	N	0.077
3	C	-0.299
4	H	0.125
5	H	0.125
6	H	0.125

	x	y	z	Total
	0.000	0.000	-3.943	3.943
CHELPG
AIM
ESP

<r²>	43.115
(<r²>)^1/2	6.566

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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