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	hartrees
Energy at 0K	-131.443485
Energy at 298.15K	-131.445882
HF Energy	-131.155316
Nuclear repulsion energy	58.890305

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3109	2947	9.74
2	A₁	2069	1961	48.76
3	A₁	1518	1439	2.96
4	A₁	888	842	28.66
5	E	3191	3025	6.09
5	E	3191	3025	6.09
6	E	1594	1511	10.95
6	E	1594	1511	10.95
7	E	1195	1133	0.14
7	E	1195	1133	0.14
8	E	282	267	1.33
8	E	282	267	1.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.139
N2	0.000	0.000	0.318
C3	0.000	0.000	1.517
H4	0.000	1.031	-1.499
H5	0.893	-0.515	-1.499
H6	-0.893	-0.515	-1.499

	C1	N2	C3	H4	H5	H6
C1		1.4567	2.6556	1.0919	1.0919	1.0919
N2	1.4567		1.1989	2.0887	2.0887	2.0887
C3	2.6556	1.1989		3.1868	3.1868	3.1868
H4	1.0919	2.0887	3.1868		1.7857	1.7857
H5	1.0919	2.0887	3.1868	1.7857		1.7857
H6	1.0919	2.0887	3.1868	1.7857	1.7857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	109.239
N2	C1	H5	109.239	N2	C1	H6	109.239
H4	C1	H5	109.703	H4	C1	H6	109.703
H5	C1	H6	109.703

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

using model chemistry: MP2=FULL/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: MP2=FULL/3-21G*

States and conformations

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