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	hartrees
Energy at 0K	-132.669099
Energy at 298.15K	-132.671440
Nuclear repulsion energy	59.367891

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2976	2953	20.16
2	A₁	2151	2134	96.90
3	A₁	1426	1415	6.36
4	A₁	925	918	10.35
5	E	3047	3023	10.64
5	E	3047	3023	10.64
6	E	1463	1452	7.76
6	E	1463	1452	7.76
7	E	1118	1109	0.00
7	E	1118	1109	0.00
8	E	268	265	0.56
8	E	268	265	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.118
N2	0.000	0.000	0.312
C3	0.000	0.000	1.502
H4	0.000	1.034	-1.496
H5	0.895	-0.517	-1.496
H6	-0.895	-0.517	-1.496

	C1	N2	C3	H4	H5	H6
C1		1.4300	2.6199	1.1010	1.1010	1.1010
N2	1.4300		1.1899	2.0830	2.0830	2.0830
C3	2.6199	1.1899		3.1715	3.1715	3.1715
H4	1.1010	2.0830	3.1715		1.7909	1.7909
H5	1.1010	2.0830	3.1715	1.7909		1.7909
H6	1.1010	2.0830	3.1715	1.7909	1.7909

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	110.095
N2	C1	H5	110.095	N2	C1	H6	110.095
H4	C1	H5	108.841	H4	C1	H6	108.841
H5	C1	H6	108.841

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

using model chemistry: BLYP/6-31G**

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	-0.178
2	N	-0.174
3	C	-0.080
4	H	0.144
5	H	0.144
6	H	0.144

	x	y	z	Total
	0.000	0.000	-3.645	3.645
CHELPG
AIM
ESP

<r²>	43.267
(<r²>)^1/2	6.578

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

using model chemistry: BLYP/6-31G**

States and conformations

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