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	hartrees
Energy at 0K	-131.451734
Energy at 298.15K	-131.454172
HF Energy	-131.156957
Nuclear repulsion energy	59.147799

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3059	2926	12.89
2	A₁	2196	2100	82.27
3	A₁	1505	1440	3.32
4	A₁	909	870	28.08
5	E	3130	2993	9.00
5	E	3130	2993	9.00
6	E	1573	1505	10.12
6	E	1573	1505	10.12
7	E	1185	1134	0.32
7	E	1185	1134	0.32
8	E	297	284	2.18
8	E	297	284	2.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.133
N2	0.000	0.000	0.321
C3	0.000	0.000	1.506
H4	0.000	1.034	-1.496
H5	0.896	-0.517	-1.496
H6	-0.896	-0.517	-1.496

	C1	N2	C3	H4	H5	H6
C1		1.4535	2.6390	1.0961	1.0961	1.0961
N2	1.4535		1.1855	2.0908	2.0908	2.0908
C3	2.6390	1.1855		3.1758	3.1758	3.1758
H4	1.0961	2.0908	3.1758		1.7910	1.7910
H5	1.0961	2.0908	3.1758	1.7910		1.7910
H6	1.0961	2.0908	3.1758	1.7910	1.7910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	109.378
N2	C1	H5	109.378	N2	C1	H6	109.378
H4	C1	H5	109.564	H4	C1	H6	109.564
H5	C1	H6	109.564

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

using model chemistry: CCD/3-21G*

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: CCD/3-21G*

States and conformations

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