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	hartrees
Energy at 0K	-132.464635
Energy at 298.15K	-132.467033
HF Energy	-131.941913
Nuclear repulsion energy	60.070498

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3087	2905	16.50
2	A₁	2260	2127	133.15
3	A₁	1476	1389	6.67
4	A₁	972	915	17.36
5	E	3170	2984	5.49
5	E	3170	2984	5.49
6	E	1518	1429	9.19
6	E	1518	1429	9.19
7	E	1166	1098	0.28
7	E	1166	1098	0.28
8	E	275	259	0.26
8	E	275	259	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.110
N2	0.000	0.000	0.314
C3	0.000	0.000	1.481
H4	0.000	1.024	-1.473
H5	0.887	-0.512	-1.473
H6	-0.887	-0.512	-1.473

	C1	N2	C3	H4	H5	H6
C1		1.4235	2.5907	1.0869	1.0869	1.0869
N2	1.4235		1.1672	2.0598	2.0598	2.0598
C3	2.5907	1.1672		3.1267	3.1267	3.1267
H4	1.0869	2.0598	3.1267		1.7742	1.7742
H5	1.0869	2.0598	3.1267	1.7742		1.7742
H6	1.0869	2.0598	3.1267	1.7742	1.7742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	109.539
N2	C1	H5	109.539	N2	C1	H6	109.539
H4	C1	H5	109.403	H4	C1	H6	109.403
H5	C1	H6	109.403

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

using model chemistry: CCSD/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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All results from a given calculation for CH3NC (methyl isocyanide)

using model chemistry: CCSD/cc-pVTZ

States and conformations

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