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	hartrees
Energy at 0K	-132.578171
Energy at 298.15K	-132.580529
Nuclear repulsion energy	59.700669

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2980	2953	15.73
2	A₁	2159	2140	100.84
3	A₁	1399	1386	1.69
4	A₁	948	939	7.14
5	E	3056	3028	6.55
5	E	3056	3028	6.55
6	E	1439	1426	11.78
6	E	1439	1426	11.78
7	E	1101	1091	0.08
7	E	1101	1091	0.08
8	E	271	269	0.64
8	E	271	269	0.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.111
N2	0.000	0.000	0.310
C3	0.000	0.000	1.492
H4	0.000	1.034	-1.486
H5	0.895	-0.517	-1.486
H6	-0.895	-0.517	-1.486

	C1	N2	C3	H4	H5	H6
C1		1.4206	2.6026	1.0997	1.0997	1.0997
N2	1.4206		1.1820	2.0722	2.0722	2.0722
C3	2.6026	1.1820		3.1523	3.1523	3.1523
H4	1.0997	2.0722	3.1523		1.7904	1.7904
H5	1.0997	2.0722	3.1523	1.7904		1.7904
H6	1.0997	2.0722	3.1523	1.7904	1.7904

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	109.959
N2	C1	H5	109.959	N2	C1	H6	109.959
H4	C1	H5	108.979	H4	C1	H6	108.979
H5	C1	H6	108.979

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

using model chemistry: PBEPBE/6-311G**

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	-0.211
2	N	-0.172
3	C	-0.096
4	H	0.160
5	H	0.160
6	H	0.160

	x	y	z	Total
	0.000	0.000	-3.892	3.892
CHELPG
AIM
ESP

<r²>	43.098
(<r²>)^1/2	6.565

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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