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	hartrees
Energy at 0K	-132.680836
Energy at 298.15K	-132.683170
HF Energy	-132.680836
Nuclear repulsion energy	59.912036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2992	2947	20.66
2	A₁	2160	2127	125.31
3	A₁	1419	1398	4.54
4	A₁	926	912	9.57
5	E	3065	3018	7.28
5	E	3065	3018	7.28
6	E	1460	1437	10.10
6	E	1460	1437	10.10
7	E	1120	1102	0.09
7	E	1120	1102	0.09
8	E	260	256	0.32
8	E	260	256	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.110
N2	0.000	0.000	0.312
C3	0.000	0.000	1.486
H4	0.000	1.029	-1.480
H5	0.891	-0.515	-1.480
H6	-0.891	-0.515	-1.480

	C1	N2	C3	H4	H5	H6
C1		1.4218	2.5959	1.0937	1.0937	1.0937
N2	1.4218		1.1742	2.0661	2.0661	2.0661
C3	2.5959	1.1742		3.1392	3.1392	3.1392
H4	1.0937	2.0661	3.1392		1.7828	1.7828
H5	1.0937	2.0661	3.1392	1.7828		1.7828
H6	1.0937	2.0661	3.1392	1.7828	1.7828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	109.757
N2	C1	H5	109.757	N2	C1	H6	109.757
H4	C1	H5	109.184	H4	C1	H6	109.184
H5	C1	H6	109.184

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

using model chemistry: B97D3/aug-cc-pVTZ

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	-0.117
2	N	0.161
3	C	-0.691
4	H	0.215
5	H	0.215
6	H	0.215

	x	y	z	Total
	0.000	0.000	-3.882	3.882
CHELPG
AIM
ESP

	x	y	z
x	3.966	0.000	0.000
y	0.000	3.967	-0.000
z	0.000	-0.000	6.558

<r²>	43.080
(<r²>)^1/2	6.564

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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