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	hartrees
Energy at 0K	-131.920590
Energy at 298.15K	-131.923051
Nuclear repulsion energy	59.692238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3078	2945	11.05
2	A₁	2215	2119	95.77
3	A₁	1482	1418	0.51
4	A₁	933	893	16.29
5	E	3156	3019	6.83
5	E	3156	3019	6.83
6	E	1554	1487	14.83
6	E	1554	1487	14.83
7	E	1165	1115	0.08
7	E	1165	1115	0.08
8	E	306	292	3.20
8	E	306	292	3.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.116
N2	0.000	0.000	0.313
C3	0.000	0.000	1.493
H4	0.000	1.028	-1.485
H5	0.890	-0.514	-1.485
H6	-0.890	-0.514	-1.485

	C1	N2	C3	H4	H5	H6
C1		1.4285	2.6090	1.0919	1.0919	1.0919
N2	1.4285		1.1805	2.0709	2.0709	2.0709
C3	2.6090	1.1805		3.1507	3.1507	3.1507
H4	1.0919	2.0709	3.1507		1.7797	1.7797
H5	1.0919	2.0709	3.1507	1.7797		1.7797
H6	1.0919	2.0709	3.1507	1.7797	1.7797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	109.778
N2	C1	H5	109.778	N2	C1	H6	109.778
H4	C1	H5	109.163	H4	C1	H6	109.163
H5	C1	H6	109.163

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

using model chemistry: B1B95/3-21G

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	-0.414
2	N	-0.560
3	C	0.194
4	H	0.260
5	H	0.260
6	H	0.260

	x	y	z	Total
	0.000	0.000	-3.741	3.741
CHELPG
AIM
ESP

<r²>	42.893
(<r²>)^1/2	6.549

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

using model chemistry: B1B95/3-21G

States and conformations

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