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	hartrees
Energy at 0K	-132.677192
Energy at 298.15K	-132.679521
HF Energy	-132.677192
Nuclear repulsion energy	59.925679

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2989	2950	21.35
2	A₁	2161	2133	124.24
3	A₁	1422	1404	4.45
4	A₁	927	915	9.43
5	E	3062	3022	7.65
5	E	3062	3022	7.65
6	E	1461	1442	10.49
6	E	1461	1442	10.49
7	E	1122	1107	0.09
7	E	1122	1107	0.09
8	E	259	256	0.38
8	E	259	255	0.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.109
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		1.4211	2.5951	1.0936	1.0936	1.0936
N2	1.4211		1.1740	2.0659	2.0659	2.0659
C3	2.5951	1.1740		3.1389	3.1389	3.1389
H4	1.0936	2.0659	3.1389		1.7823	1.7823
H5	1.0936	2.0659	3.1389	1.7823		1.7823
H6	1.0936	2.0659	3.1389	1.7823	1.7823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	109.699
N2	C1	H5	109.699	N2	C1	H6	109.699
H4	C1	H5	109.242	H4	C1	H6	109.242
H5	C1	H6	109.242

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.153
2	N	-0.525
3	C	-0.009
4	H	0.127
5	H	0.127
6	H	0.127

	x	y	z	Total
	0.000	0.000	-3.895	3.895
CHELPG
AIM
ESP

	x	y	z
x	3.895	0.000	0.000
y	0.000	3.895	-0.000
z	0.000	-0.000	6.525

<r²>	43.074
(<r²>)^1/2	6.563

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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