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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for CH3NC (methyl isocyanide)
1A1 C3V
1910171554
InChI=1S/C2H3N/c1-3-2/h1H3 INChIKey=ZRKSVHFXTRFQFL-UHFFFAOYSA-N
B3LYP/CEP-31G
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-1.1360 |
|
-1.1360 |
0.0000 |
0.0000 |
| N2 |
0.0000 |
0.0000 |
0.3167 |
|
0.3167 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
0.0000 |
1.5205 |
|
1.5205 |
0.0000 |
0.0000 |
| H4 |
0.0000 |
1.0374 |
-1.5078 |
|
-1.5078 |
1.0374 |
0.0000 |
| H5 |
0.8984 |
-0.5187 |
-1.5078 |
|
-1.5078 |
-0.5187 |
0.8984 |
| H6 |
-0.8984 |
-0.5187 |
-1.5078 |
|
-1.5078 |
-0.5187 |
-0.8984 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
C3 |
H4 |
H5 |
H6 |
| C1 |
|
1.4527 |
2.6565 |
1.1020 |
1.1020 |
1.1020 |
| N2 |
1.4527 |
|
1.2038 |
2.0988 |
2.0988 |
2.0988 |
| C3 |
2.6565 |
1.2038 |
| 3.2010 |
3.2010 |
3.2010 |
| H4 |
1.1020 |
2.0988 |
3.2010 |
| 1.7969 |
1.7969 |
| H5 |
1.1020 |
2.0988 |
3.2010 |
1.7969 |
| 1.7969 |
| H6 |
1.1020 |
2.0988 |
3.2010 |
1.7969 |
1.7969 |
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Maximum atom distance is 3.2010Å
between atoms C3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
C3 |
180.000 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H4 |
109.714 |
|
N2 |
C1 |
H5 |
109.714 |
|
N2 |
C1 |
H6 |
109.714 |
|
H4 |
C1 |
H5 |
109.227 |
|
H4 |
C1 |
H6 |
109.227 |
|
H5 |
C1 |
H6 |
109.227 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.