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	hartrees
Energy at 0K	-132.733108
Energy at 298.15K	-132.735499
HF Energy	-132.733108
Nuclear repulsion energy	59.925033

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3045	2939	18.08
2	A₁	2213	2136	119.01
3	A₁	1460	1409	7.15
4	A₁	957	924	11.24
5	E	3125	3015	8.43
5	E	3125	3015	8.43
6	E	1501	1449	7.53
6	E	1501	1449	7.53
7	E	1151	1111	0.08
7	E	1151	1111	0.08
8	E	278	268	0.26
8	E	278	268	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.109
N2	0.000	0.000	0.311
C3	0.000	0.000	1.484
H4	0.000	1.029	-1.477
H5	0.891	-0.514	-1.477
H6	-0.891	-0.514	-1.477

	C1	N2	C3	H4	H5	H6
C1		1.4207	2.5937	1.0926	1.0926	1.0926
N2	1.4207		1.1730	2.0632	2.0632	2.0632
C3	2.5937	1.1730		3.1350	3.1350	3.1350
H4	1.0926	2.0632	3.1350		1.7820	1.7820
H5	1.0926	2.0632	3.1350	1.7820		1.7820
H6	1.0926	2.0632	3.1350	1.7820	1.7820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	109.666
N2	C1	H5	109.666	N2	C1	H6	109.666
H4	C1	H5	109.275	H4	C1	H6	109.275
H5	C1	H6	109.275

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

using model chemistry: TPSSh/6-31G(2df,p)

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

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