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	hartrees
Energy at 0K	-130.981636
Energy at 298.15K	-130.983953
Nuclear repulsion energy	58.527379

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3308	2921	0.23
2	A₁	2291	2023	134.18
3	A₁	1549	1367	4.33
4	A₁	998	881	7.03
5	E	3475	3069	1.06
5	E	3475	3069	1.06
6	E	1628	1437	9.65
6	E	1628	1437	9.65
7	E	1185	1046	0.17
7	E	1185	1046	0.17
8	E	293	259	1.40
8	E	293	259	1.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.140
N2	0.000	0.000	0.318
C3	0.000	0.000	1.526
H4	0.000	1.040	-1.513
H5	0.901	-0.520	-1.513
H6	-0.901	-0.520	-1.513

	C1	N2	C3	H4	H5	H6
C1		1.4581	2.6663	1.1049	1.1049	1.1049
N2	1.4581		1.2082	2.1057	2.1057	2.1057
C3	2.6663	1.2082		3.2122	3.2122	3.2122
H4	1.1049	2.1057	3.2122		1.8015	1.8015
H5	1.1049	2.1057	3.2122	1.8015		1.8015
H6	1.1049	2.1057	3.2122	1.8015	1.8015

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	109.718
N2	C1	H5	109.718	N2	C1	H6	109.718
H4	C1	H5	109.223	H4	C1	H6	109.223
H5	C1	H6	109.223

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

using model chemistry: B1B95/STO-3G

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	-0.134
2	N	-0.252
3	C	0.034
4	H	0.118
5	H	0.118
6	H	0.118

	x	y	z	Total
	0.000	0.000	-3.111	3.111
CHELPG
AIM
ESP

<r²>	43.318
(<r²>)^1/2	6.582

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

using model chemistry: B1B95/STO-3G

States and conformations

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