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	hartrees
Energy at 0K	-132.474416
Energy at 298.15K	-132.476789
HF Energy	-131.943387
Nuclear repulsion energy	60.020605

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3079	2963	17.33
2	A₁	2234	2150	146.19
3	A₁	1477	1421	6.43
4	A₁	966	930	16.67
5	E	3163	3044	4.63
5	E	3163	3044	4.63
6	E	1520	1463	9.91
6	E	1520	1463	9.91
7	E	1164	1121	0.46
7	E	1164	1121	0.46
8	E	265	255	0.30
8	E	265	255	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.111
N2	0.000	0.000	0.314
C3	0.000	0.000	1.482
H4	0.000	1.026	-1.474
H5	0.888	-0.513	-1.474
H6	-0.888	-0.513	-1.474

	C1	N2	C3	H4	H5	H6
C1		1.4242	2.5923	1.0878	1.0878	1.0878
N2	1.4242		1.1681	2.0604	2.0604	2.0604
C3	2.5923	1.1681		3.1280	3.1280	3.1280
H4	1.0878	2.0604	3.1280		1.7762	1.7762
H5	1.0878	2.0604	3.1280	1.7762		1.7762
H6	1.0878	2.0604	3.1280	1.7762	1.7762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	109.487
N2	C1	H5	109.487	N2	C1	H6	109.487
H4	C1	H5	109.455	H4	C1	H6	109.455
H5	C1	H6	109.455

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

using model chemistry: QCISD/aug-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: QCISD/aug-cc-pVTZ

States and conformations

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