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	hartrees
Energy at 0K	-132.329069
Energy at 298.15K	-132.331466
HF Energy	-131.892488
Nuclear repulsion energy	59.735608

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3096	2941	17.44
2	A₁	2273	2158	117.67
3	A₁	1504	1428	4.19
4	A₁	983	934	19.63
5	E	3182	3022	8.31
5	E	3182	3022	8.31
6	E	1540	1462	8.80
6	E	1540	1462	8.80
7	E	1177	1118	0.28
7	E	1177	1118	0.28
8	E	278	264	1.15
8	E	278	264	1.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.114
N2	0.000	0.000	0.312
C3	0.000	0.000	1.490
H4	0.000	1.031	-1.480
H5	0.893	-0.515	-1.480
H6	-0.893	-0.515	-1.480

	C1	N2	C3	H4	H5	H6
C1		1.4267	2.6043	1.0937	1.0937	1.0937
N2	1.4267		1.1776	2.0679	2.0679	2.0679
C3	2.6043	1.1776		3.1441	3.1441	3.1441
H4	1.0937	2.0679	3.1441		1.7851	1.7851
H5	1.0937	2.0679	3.1441	1.7851		1.7851
H6	1.0937	2.0679	3.1441	1.7851	1.7851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	109.553
N2	C1	H5	109.553	N2	C1	H6	109.553
H4	C1	H5	109.389	H4	C1	H6	109.389
H5	C1	H6	109.389

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

using model chemistry: CCSD=FULL/6-31G*

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: CCSD=FULL/6-31G*

States and conformations

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