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	hartrees
Energy at 0K	-131.945246
Energy at 298.15K	-131.947728
HF Energy	-131.945246
Nuclear repulsion energy	60.716315

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3198	2893	26.53
2	A₁	2442	2209	248.74
3	A₁	1578	1428	12.92
4	A₁	1003	907	31.74
5	E	3273	2961	11.13
5	E	3273	2961	11.13
6	E	1612	1458	9.97
6	E	1612	1458	9.97
7	E	1251	1132	1.01
7	E	1251	1132	1.01
8	E	300	271	0.90
8	E	300	271	0.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.102
N2	0.000	0.000	0.318
C3	0.000	0.000	1.462
H4	0.000	1.017	-1.463
H5	0.881	-0.509	-1.463
H6	-0.881	-0.509	-1.463

	C1	N2	C3	H4	H5	H6
C1		1.4206	2.5648	1.0794	1.0794	1.0794
N2	1.4206		1.1441	2.0513	2.0513	2.0513
C3	2.5648	1.1441		3.0972	3.0972	3.0972
H4	1.0794	2.0513	3.0972		1.7622	1.7622
H5	1.0794	2.0513	3.0972	1.7622		1.7622
H6	1.0794	2.0513	3.0972	1.7622	1.7622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	109.513
N2	C1	H5	109.513	N2	C1	H6	109.513
H4	C1	H5	109.430	H4	C1	H6	109.430
H5	C1	H6	109.430

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

using model chemistry: HF/daug-cc-pVTZ

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	-0.551
2	N	0.071
3	C	-1.861
4	H	0.780
5	H	0.780
6	H	0.780

	x	y	z	Total
	0.000	0.000	-3.743	3.743
CHELPG
AIM
ESP

<r²>	42.300
(<r²>)^1/2	6.504

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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