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	hartrees
Energy at 0K	-132.711224
Energy at 298.15K	-132.713632
HF Energy	-132.711224
Nuclear repulsion energy	60.275709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3052	2946	16.20
2	A₁	2246	2167	135.27
3	A₁	1446	1395	3.11
4	A₁	972	938	10.37
5	E	3129	3020	4.04
5	E	3129	3020	4.04
6	E	1483	1431	11.68
6	E	1483	1431	11.68
7	E	1140	1101	0.02
7	E	1140	1101	0.02
8	E	282	272	0.29
8	E	282	272	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.104
N2	0.000	0.000	0.311
C3	0.000	0.000	1.476
H4	0.000	1.026	-1.470
H5	0.889	-0.513	-1.470
H6	-0.889	-0.513	-1.470

	C1	N2	C3	H4	H5	H6
C1		1.4154	2.5795	1.0894	1.0894	1.0894
N2	1.4154		1.1641	2.0559	2.0559	2.0559
C3	2.5795	1.1641		3.1192	3.1192	3.1192
H4	1.0894	2.0559	3.1192		1.7771	1.7771
H5	1.0894	2.0559	3.1192	1.7771		1.7771
H6	1.0894	2.0559	3.1192	1.7771	1.7771

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	109.640
N2	C1	H5	109.640	N2	C1	H6	109.640
H4	C1	H5	109.301	H4	C1	H6	109.301
H5	C1	H6	109.301

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

using model chemistry: B3PW91/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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Number	Element	Mulliken
1	C	-0.294
2	N	0.112
3	C	-0.665
4	H	0.282
5	H	0.282
6	H	0.282

	x	y	z	Total
	0.000	0.000	-3.892	3.892
CHELPG
AIM
ESP

<r²>	42.622
(<r²>)^1/2	6.529

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

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

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