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	hartrees
Energy at 0K	-132.433569
Energy at 298.15K	-132.436043
HF Energy	-131.909062
Nuclear repulsion energy	60.184000

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3120	2938	14.07
2	A₁	2276	2143	125.71
3	A₁	1498	1411	5.32
4	A₁	989	931	15.35
5	E	3207	3020	4.46
5	E	3207	3020	4.46
6	E	1539	1449	8.48
6	E	1539	1449	8.48
7	E	1186	1117	0.06
7	E	1186	1117	0.06
8	E	304	286	0.20
8	E	304	286	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.106
N2	0.000	0.000	0.312
C3	0.000	0.000	1.478
H4	0.000	1.025	-1.471
H5	0.887	-0.512	-1.471
H6	-0.887	-0.512	-1.471

	C1	N2	C3	H4	H5	H6
C1		1.4174	2.5840	1.0880	1.0880	1.0880
N2	1.4174		1.1666	2.0565	2.0565	2.0565
C3	2.5840	1.1666		3.1225	3.1225	3.1225
H4	1.0880	2.0565	3.1225		1.7749	1.7749
H5	1.0880	2.0565	3.1225	1.7749		1.7749
H6	1.0880	2.0565	3.1225	1.7749	1.7749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	109.633
N2	C1	H5	109.633	N2	C1	H6	109.633
H4	C1	H5	109.309	H4	C1	H6	109.309
H5	C1	H6	109.309

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

using model chemistry: CCSD=FULL/6-31G(2df,p)

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=FULL/6-31G(2df,p)

States and conformations

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