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	hartrees
Energy at 0K	-132.340439
Energy at 298.15K	-132.342813
HF Energy	-131.903433
Nuclear repulsion energy	59.534488

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3093	2959	20.40
2	A₁	2267	2169	119.31
3	A₁	1465	1401	10.30
4	A₁	988	946	17.90
5	E	3189	3051	6.60
5	E	3189	3051	6.60
6	E	1495	1430	8.69
6	E	1495	1430	8.69
7	E	1153	1103	0.27
7	E	1153	1103	0.27
8	E	267	255	0.30
8	E	267	255	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.117
N2	0.000	0.000	0.313
C3	0.000	0.000	1.495
H4	0.000	1.038	-1.487
H5	0.899	-0.519	-1.487
H6	-0.899	-0.519	-1.487

	C1	N2	C3	H4	H5	H6
C1		1.4298	2.6120	1.1015	1.1015	1.1015
N2	1.4298		1.1822	2.0773	2.0773	2.0773
C3	2.6120	1.1822		3.1572	3.1572	3.1572
H4	1.1015	2.0773	3.1572		1.7972	1.7972
H5	1.1015	2.0773	3.1572	1.7972		1.7972
H6	1.1015	2.0773	3.1572	1.7972	1.7972

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	109.615
N2	C1	H5	109.615	N2	C1	H6	109.615
H4	C1	H5	109.327	H4	C1	H6	109.327
H5	C1	H6	109.327

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

using model chemistry: CCD/cc-pVDZ

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/cc-pVDZ

States and conformations

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