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	hartrees
Energy at 0K	-132.714133
Energy at 298.15K	-132.716551
HF Energy	-132.714133
Nuclear repulsion energy	60.250326

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3081	2943	16.91
2	A₁	2288	2185	150.41
3	A₁	1464	1398	2.71
4	A₁	978	934	13.85
5	E	3166	3023	5.76
5	E	3166	3023	5.74
6	E	1503	1435	12.46
6	E	1503	1435	12.42
7	E	1156	1104	0.07
7	E	1156	1104	0.08
8	E	285	272	1.07
8	E	284	272	1.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.105
N2	0.000	0.000	0.313
C3	0.000	0.000	1.476
H4	0.000	1.026	-1.470
H5	0.889	-0.513	-1.470
H6	-0.889	-0.513	-1.470

	C1	N2	C3	H4	H5	H6
C1		1.4178	2.5808	1.0893	1.0893	1.0893
N2	1.4178		1.1631	2.0568	2.0568	2.0568
C3	2.5808	1.1631		3.1191	3.1191	3.1191
H4	1.0893	2.0568	3.1191		1.7778	1.7778
H5	1.0893	2.0568	3.1191	1.7778		1.7778
H6	1.0893	2.0568	3.1191	1.7778	1.7778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	109.556
N2	C1	H5	109.556	N2	C1	H6	109.556
H4	C1	H5	109.386	H4	C1	H6	109.386
H5	C1	H6	109.386

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

using model chemistry: wB97X-D/TZVP

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	-0.310
2	N	-0.036
3	C	-0.140
4	H	0.162
5	H	0.162
6	H	0.162

	x	y	z	Total
	0.000	0.000	-3.910	3.910
CHELPG
AIM
ESP

<r²>	42.628
(<r²>)^1/2	6.529

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

using model chemistry: wB97X-D/TZVP

States and conformations

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