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	hartrees
Energy at 0K	-132.508344
Energy at 298.15K	-132.510768
HF Energy	-131.942382
Nuclear repulsion energy	60.287106

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3107	2946	16.17
2	A₁	2282	2163	130.57
3	A₁	1486	1409	6.09
4	A₁	982	931	16.85
5	E	3174	3009	5.20
5	E	3174	3009	5.20
6	E	1530	1451	9.49
6	E	1530	1451	9.49
7	E	1170	1109	0.20
7	E	1170	1109	0.20
8	E	283	269	0.20
8	E	283	269	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.106
N2	0.000	0.000	0.312
C3	0.000	0.000	1.476
H4	0.000	1.021	-1.468
H5	0.884	-0.511	-1.468
H6	-0.884	-0.511	-1.468

	C1	N2	C3	H4	H5	H6
C1		1.4180	2.5818	1.0834	1.0834	1.0834
N2	1.4180		1.1638	2.0520	2.0520	2.0520
C3	2.5818	1.1638		3.1157	3.1157	3.1157
H4	1.0834	2.0520	3.1157		1.7688	1.7688
H5	1.0834	2.0520	3.1157	1.7688		1.7688
H6	1.0834	2.0520	3.1157	1.7688	1.7688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	109.507
N2	C1	H5	109.507	N2	C1	H6	109.507
H4	C1	H5	109.435	H4	C1	H6	109.435
H5	C1	H6	109.435

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

using model chemistry: CCSD=FULL/cc-pVTZ

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/cc-pVTZ

States and conformations

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