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	hartrees
Energy at 0K	-130.261072
Energy at 298.15K	-130.263372
Nuclear repulsion energy	58.433117

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3264	2923	0.16
2	A₁	2220	1988	103.45
3	A₁	1504	1347	0.17
4	A₁	985	882	2.65
5	E	3427	3068	3.50
5	E	3427	3068	3.50
6	E	1587	1421	14.46
6	E	1587	1421	14.46
7	E	1152	1032	0.20
7	E	1152	1032	0.20
8	E	293	263	1.23
8	E	293	263	1.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.138
N2	0.000	0.000	0.313
C3	0.000	0.000	1.530
H4	0.000	1.043	-1.513
H5	0.903	-0.521	-1.513
H6	-0.903	-0.521	-1.513

	C1	N2	C3	H4	H5	H6
C1		1.4511	2.6687	1.1078	1.1078	1.1078
N2	1.4511		1.2176	2.1022	2.1022	2.1022
C3	2.6687	1.2176		3.2167	3.2167	3.2167
H4	1.1078	2.1022	3.2167		1.8060	1.8060
H5	1.1078	2.1022	3.2167	1.8060		1.8060
H6	1.1078	2.1022	3.2167	1.8060	1.8060

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	109.748
N2	C1	H5	109.748	N2	C1	H6	109.748
H4	C1	H5	109.193	H4	C1	H6	109.193
H5	C1	H6	109.193

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

using model chemistry: LSDA/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	-0.193
2	N	-0.215
3	C	0.003
4	H	0.135
5	H	0.135
6	H	0.135

	x	y	z	Total
	0.000	0.000	-3.260	3.260
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/STO-3G

States and conformations

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