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	hartrees
Energy at 0K	-132.366452
Energy at 298.15K	-132.368827
HF Energy	-131.921595
Nuclear repulsion energy	59.762092

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3070	2940	18.50
2	A₁	2226	2131	130.92
3	A₁	1488	1424	3.26
4	A₁	973	932	18.88
5	E	3157	3022	8.77
5	E	3157	3022	8.77
6	E	1523	1458	10.97
6	E	1523	1458	10.97
7	E	1166	1116	0.21
7	E	1166	1116	0.21
8	E	268	257	0.75
8	E	268	257	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.116
N2	0.000	0.000	0.313
C3	0.000	0.000	1.490
H4	0.000	1.031	-1.479
H5	0.893	-0.515	-1.479
H6	-0.893	-0.515	-1.479

	C1	N2	C3	H4	H5	H6
C1		1.4294	2.6058	1.0928	1.0928	1.0928
N2	1.4294		1.1764	2.0679	2.0679	2.0679
C3	2.6058	1.1764		3.1430	3.1430	3.1430
H4	1.0928	2.0679	3.1430		1.7851	1.7851
H5	1.0928	2.0679	3.1430	1.7851		1.7851
H6	1.0928	2.0679	3.1430	1.7851	1.7851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	109.420
N2	C1	H5	109.420	N2	C1	H6	109.420
H4	C1	H5	109.522	H4	C1	H6	109.522
H5	C1	H6	109.522

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

using model chemistry: QCISD/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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All results from a given calculation for CH3NC (methyl isocyanide)

using model chemistry: QCISD/6-311G*

States and conformations

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