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	hartrees
Energy at 0K	-132.405651
Energy at 298.15K	-132.408090
HF Energy	-131.908862
Nuclear repulsion energy	60.070506

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3116	2952	13.61
2	A₁	2287	2166	125.84
3	A₁	1495	1416	5.78
4	A₁	989	937	16.88
5	E	3206	3036	3.97
5	E	3206	3036	3.97
6	E	1526	1445	8.42
6	E	1526	1445	8.42
7	E	1176	1114	0.09
7	E	1176	1114	0.09
8	E	291	276	0.22
8	E	291	276	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.108
N2	0.000	0.000	0.312
C3	0.000	0.000	1.482
H4	0.000	1.026	-1.476
H5	0.889	-0.513	-1.476
H6	-0.889	-0.513	-1.476

	C1	N2	C3	H4	H5	H6
C1		1.4206	2.5902	1.0897	1.0897	1.0897
N2	1.4206		1.1696	2.0613	2.0613	2.0613
C3	2.5902	1.1696		3.1303	3.1303	3.1303
H4	1.0897	2.0613	3.1303		1.7770	1.7770
H5	1.0897	2.0613	3.1303	1.7770		1.7770
H6	1.0897	2.0613	3.1303	1.7770	1.7770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	109.692
N2	C1	H5	109.692	N2	C1	H6	109.692
H4	C1	H5	109.250	H4	C1	H6	109.250
H5	C1	H6	109.250

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

using model chemistry: CCD/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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