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	hartrees
Energy at 0K	-132.346007
Energy at 298.15K	-132.348348
HF Energy	-131.902764
Nuclear repulsion energy	59.390396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3085	2959	21.00
2	A₁	2219	2128	125.09
3	A₁	1459	1400	10.28
4	A₁	973	934	16.40
5	E	3180	3051	7.41
5	E	3180	3051	7.41
6	E	1493	1432	8.46
6	E	1493	1432	8.46
7	E	1148	1101	0.33
7	E	1148	1101	0.33
8	E	256	246	0.38
8	E	256	246	0.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.120
N2	0.000	0.000	0.313
C3	0.000	0.000	1.500
H4	0.000	1.038	-1.489
H5	0.899	-0.519	-1.489
H6	-0.899	-0.519	-1.489

	C1	N2	C3	H4	H5	H6
C1		1.4327	2.6197	1.1019	1.1019	1.1019
N2	1.4327		1.1870	2.0796	2.0796	2.0796
C3	2.6197	1.1870		3.1641	3.1641	3.1641
H4	1.1019	2.0796	3.1641		1.7981	1.7981
H5	1.1019	2.0796	3.1641	1.7981		1.7981
H6	1.1019	2.0796	3.1641	1.7981	1.7981

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	109.579
N2	C1	H5	109.579	N2	C1	H6	109.579
H4	C1	H5	109.363	H4	C1	H6	109.363
H5	C1	H6	109.363

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

using model chemistry: QCISD/cc-pVDZ

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/cc-pVDZ

States and conformations

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