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	hartrees
Energy at 0K	-132.709609
Energy at 298.15K	-132.712055
HF Energy	-132.709609
Nuclear repulsion energy	60.250909

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3074	2936	12.06
2	A₁	2284	2181	149.78
3	A₁	1456	1390	4.82
4	A₁	978	934	13.87
5	E	3154	3012	2.81
5	E	3153	3012	2.94
6	E	1498	1430	10.11
6	E	1498	1430	10.09
7	E	1151	1099	0.03
7	E	1151	1099	0.04
8	E	295	282	0.48
8	E	295	282	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.107
N2	0.000	0.000	0.314
C3	0.000	0.000	1.475
H4	0.000	1.025	-1.470
H5	0.888	-0.512	-1.470
H6	-0.888	-0.512	-1.470

	C1	N2	C3	H4	H5	H6
C1		1.4203	2.5820	1.0875	1.0875	1.0875
N2	1.4203		1.1617	2.0572	2.0572	2.0572
C3	2.5820	1.1617		3.1186	3.1186	3.1186
H4	1.0875	2.0572	3.1186		1.7753	1.7753
H5	1.0875	2.0572	3.1186	1.7753		1.7753
H6	1.0875	2.0572	3.1186	1.7753	1.7753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	109.520
N2	C1	H5	109.520	N2	C1	H6	109.520
H4	C1	H5	109.422	H4	C1	H6	109.422
H5	C1	H6	109.422

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

using model chemistry: M06-2X/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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Number	Element	Mulliken
1	C	-0.153
2	N	0.023
3	C	-0.248
4	H	0.126
5	H	0.126
6	H	0.126

	x	y	z	Total
	0.000	0.000	-3.841	3.841
CHELPG
AIM
ESP

	x	y	z
x	3.348	0.000	0.000
y	0.000	3.342	0.003
z	0.000	0.003	5.701

<r²>	42.609
(<r²>)^1/2	6.528

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

using model chemistry: M06-2X/cc-pVTZ

States and conformations

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