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	hartrees
Energy at 0K	-132.669369
Energy at 298.15K	-132.671754
Nuclear repulsion energy	59.858044

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3056	2949	17.23
2	A₁	2249	2170	114.17
3	A₁	1428	1378	5.11
4	A₁	985	951	9.53
5	E	3148	3038	4.29
5	E	3148	3038	4.29
6	E	1457	1406	11.18
6	E	1457	1406	11.19
7	E	1125	1086	0.07
7	E	1125	1086	0.07
8	E	276	266	0.31
8	E	276	266	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.106
N2	0.000	0.000	0.309
C3	0.000	0.000	1.487
H4	0.000	1.033	-1.483
H5	0.895	-0.517	-1.483
H6	-0.895	-0.517	-1.483

	C1	N2	C3	H4	H5	H6
C1		1.4151	2.5938	1.0997	1.0997	1.0997
N2	1.4151		1.1787	2.0682	2.0682	2.0682
C3	2.5938	1.1787		3.1448	3.1448	3.1448
H4	1.0997	2.0682	3.1448		1.7896	1.7896
H5	1.0997	2.0682	3.1448	1.7896		1.7896
H6	1.0997	2.0682	3.1448	1.7896	1.7896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	110.019
N2	C1	H5	110.019	N2	C1	H6	110.019
H4	C1	H5	108.918	H4	C1	H6	108.918
H5	C1	H6	108.918

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

using model chemistry: B3PW91/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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Number	Element	Mulliken
1	C	0.027
2	N	-0.104
3	C	-0.177
4	H	0.085
5	H	0.085
6	H	0.085

	x	y	z	Total
	0.000	0.000	-3.803	3.803
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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