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	hartrees
Energy at 0K	-132.411001
Energy at 298.15K	-132.413413
HF Energy	-131.908385
Nuclear repulsion energy	59.946633

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3105	2942	14.45
2	A₁	2244	2126	128.67
3	A₁	1490	1411	5.83
4	A₁	977	926	15.54
5	E	3192	3024	4.92
5	E	3192	3024	4.92
6	E	1523	1443	8.13
6	E	1523	1443	8.13
7	E	1172	1110	0.13
7	E	1172	1110	0.13
8	E	282	267	0.27
8	E	282	267	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.110
N2	0.000	0.000	0.312
C3	0.000	0.000	1.484
H4	0.000	1.027	-1.477
H5	0.889	-0.513	-1.477
H6	-0.889	-0.513	-1.477

	C1	N2	C3	H4	H5	H6
C1		1.4227	2.5944	1.0904	1.0904	1.0904
N2	1.4227		1.1717	2.0629	2.0629	2.0629
C3	2.5944	1.1717		3.1338	3.1338	3.1338
H4	1.0904	2.0629	3.1338		1.7787	1.7787
H5	1.0904	2.0629	3.1338	1.7787		1.7787
H6	1.0904	2.0629	3.1338	1.7787	1.7787

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: QCISD/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: QCISD/6-31G(2df,p)

States and conformations

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