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	hartrees
Energy at 0K	-132.318383
Energy at 298.15K	-132.320752
HF Energy	-131.892006
Nuclear repulsion energy	59.620453

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3090	2943	18.05
2	A₁	2240	2133	120.97
3	A₁	1500	1429	4.46
4	A₁	978	931	19.02
5	E	3177	3025	8.93
5	E	3177	3025	8.93
6	E	1538	1464	8.53
6	E	1538	1464	8.53
7	E	1173	1117	0.35
7	E	1173	1117	0.35
8	E	268	255	1.26
8	E	268	255	1.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.116
N2	0.000	0.000	0.313
C3	0.000	0.000	1.493
H4	0.000	1.031	-1.483
H5	0.893	-0.516	-1.483
H6	-0.893	-0.516	-1.483

	C1	N2	C3	H4	H5	H6
C1		1.4290	2.6093	1.0943	1.0943	1.0943
N2	1.4290		1.1803	2.0704	2.0704	2.0704
C3	2.6093	1.1803		3.1493	3.1493	3.1493
H4	1.0943	2.0704	3.1493		1.7860	1.7860
H5	1.0943	2.0704	3.1493	1.7860		1.7860
H6	1.0943	2.0704	3.1493	1.7860	1.7860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	109.560
N2	C1	H5	109.560	N2	C1	H6	109.560
H4	C1	H5	109.382	H4	C1	H6	109.382
H5	C1	H6	109.382

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

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

using model chemistry: QCISD/6-31G*

States and conformations

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