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	hartrees
Energy at 0K	-131.923773
Energy at 298.15K	-131.926261
Nuclear repulsion energy	60.585400

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3225	2917	29.18
2	A₁	2449	2214	239.94
3	A₁	1593	1440	13.57
4	A₁	1014	917	35.58
5	E	3304	2988	19.33
5	E	3304	2988	19.33
6	E	1630	1474	9.04
6	E	1630	1474	9.04
7	E	1262	1141	1.15
7	E	1262	1141	1.15
8	E	301	272	1.72
8	E	301	272	1.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.105
N2	0.000	0.000	0.318
C3	0.000	0.000	1.466
H4	0.000	1.018	-1.465
H5	0.882	-0.509	-1.465
H6	-0.882	-0.509	-1.465

	C1	N2	C3	H4	H5	H6
C1		1.4230	2.5711	1.0802	1.0802	1.0802
N2	1.4230		1.1481	2.0538	2.0538	2.0538
C3	2.5711	1.1481		3.1035	3.1035	3.1035
H4	1.0802	2.0538	3.1035		1.7636	1.7636
H5	1.0802	2.0538	3.1035	1.7636		1.7636
H6	1.0802	2.0538	3.1035	1.7636	1.7636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	109.506
N2	C1	H5	109.506	N2	C1	H6	109.506
H4	C1	H5	109.436	H4	C1	H6	109.436
H5	C1	H6	109.436

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

using model chemistry: HF/6-311G*

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	-0.458
2	N	-0.334
3	C	0.043
4	H	0.250
5	H	0.250
6	H	0.250

	x	y	z	Total
	0.000	0.000	-3.726	3.726
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/6-311G*

States and conformations

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