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	hartrees
Energy at 0K	-132.627940
Energy at 298.15K	-132.630274
HF Energy	-132.627940
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3003	2944	23.38
2	A₁	2169	2127	102.99
3	A₁	1448	1419	5.58
4	A₁	942	923	10.66
5	E	3081	3020	12.56
5	E	3081	3020	12.56
6	E	1487	1458	8.39
6	E	1487	1458	8.39
7	E	1135	1113	0.00
7	E	1135	1113	0.00
8	E	263	258	0.87
8	E	263	258	0.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.113
N2	0.000	0.000	0.310
C3	0.000	0.000	1.496
H4	0.000	1.033	-1.488
H5	0.895	-0.516	-1.488
H6	-0.895	-0.516	-1.488

	C1	N2	C3	H4	H5	H6
C1		1.4229	2.6095	1.0987	1.0987	1.0987
N2	1.4229		1.1867	2.0730	2.0730	2.0730
C3	2.6095	1.1867		3.1577	3.1577	3.1577
H4	1.0987	2.0730	3.1577		1.7890	1.7890
H5	1.0987	2.0730	3.1577	1.7890		1.7890
H6	1.0987	2.0730	3.1577	1.7890	1.7890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	180.000	N2	C1	H4	109.799
N2	C1	H5	109.799	N2	C1	H6	109.799
H4	C1	H5	109.141	H4	C1	H6	109.141
H5	C1	H6	109.141

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

using model chemistry: B97D3/6-31G*

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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Number	Element	Mulliken
1	C	-0.349
2	N	-0.183
3	C	-0.066
4	H	0.200
5	H	0.200
6	H	0.200

	x	y	z	Total
	0.000	0.000	-3.627	3.627
CHELPG
AIM
ESP

	x	y	z
x	2.822	0.000	0.000
y	0.000	2.822	-0.000
z	0.000	-0.000	5.477

<r²>	42.933
(<r²>)^1/2	6.552

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

using model chemistry: B97D3/6-31G*

States and conformations

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