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	hartrees
Energy at 0K	-132.722304
Energy at 298.15K	-132.724689
HF Energy	-132.722304
Nuclear repulsion energy	59.764544

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3066	2942	19.89
2	A₁	2224	2134	113.67
3	A₁	1484	1424	6.37
4	A₁	961	922	13.57
5	E	3145	3018	11.11
5	E	3145	3018	11.11
6	E	1529	1467	7.98
6	E	1529	1467	7.97
7	E	1163	1116	0.13
7	E	1163	1116	0.13
8	E	277	266	0.98
8	E	277	266	0.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.112
N2	0.000	0.000	0.311
C3	0.000	0.000	1.490
H4	0.000	1.030	-1.480
H5	0.892	-0.515	-1.480
H6	-0.892	-0.515	-1.480

	C1	N2	C3	H4	H5	H6
C1		1.4232	2.6019	1.0933	1.0933	1.0933
N2	1.4232		1.1786	2.0656	2.0656	2.0656
C3	2.6019	1.1786		3.1428	3.1428	3.1428
H4	1.0933	2.0656	3.1428		1.7836	1.7836
H5	1.0933	2.0656	3.1428	1.7836		1.7836
H6	1.0933	2.0656	3.1428	1.7836	1.7836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	109.637
N2	C1	H5	109.637	N2	C1	H6	109.637
H4	C1	H5	109.305	H4	C1	H6	109.305
H5	C1	H6	109.305

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

using model chemistry: TPSSh/6-31G*

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	-0.363
2	N	-0.222
3	C	-0.042
4	H	0.209
5	H	0.209
6	H	0.209

	x	y	z	Total
	0.000	0.000	-3.684	3.684
CHELPG
AIM
ESP

<r²>	42.774
(<r²>)^1/2	6.540

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

using model chemistry: TPSSh/6-31G*

States and conformations

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