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	hartrees
Energy at 0K	-131.930134
Energy at 298.15K	-131.932579
Nuclear repulsion energy	59.589175

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3065	2946	11.55
2	A₁	2203	2117	91.30
3	A₁	1480	1423	0.45
4	A₁	929	893	15.63
5	E	3142	3020	7.06
5	E	3142	3020	7.06
6	E	1552	1492	15.07
6	E	1552	1492	15.07
7	E	1164	1119	0.14
7	E	1164	1119	0.14
8	E	299	288	3.11
8	E	299	288	3.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.117
N2	0.000	0.000	0.313
C3	0.000	0.000	1.496
H4	0.000	1.030	-1.488
H5	0.892	-0.515	-1.488
H6	-0.892	-0.515	-1.488

	C1	N2	C3	H4	H5	H6
C1		1.4303	2.6131	1.0944	1.0944	1.0944
N2	1.4303		1.1827	2.0746	2.0746	2.0746
C3	2.6131	1.1827		3.1564	3.1564	3.1564
H4	1.0944	2.0746	3.1564		1.7835	1.7835
H5	1.0944	2.0746	3.1564	1.7835		1.7835
H6	1.0944	2.0746	3.1564	1.7835	1.7835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	109.795
N2	C1	H5	109.795	N2	C1	H6	109.795
H4	C1	H5	109.145	H4	C1	H6	109.145
H5	C1	H6	109.145

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

using model chemistry: B3PW91/3-21G

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	-0.432
2	N	-0.555
3	C	0.192
4	H	0.265
5	H	0.265
6	H	0.265

	x	y	z	Total
	0.000	0.000	-3.780	3.780
CHELPG
AIM
ESP

<r²>	43.022
(<r²>)^1/2	6.559

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

using model chemistry: B3PW91/3-21G

States and conformations

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