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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
CCD/cc-pVTZ
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-1.1088 |
|
0.0000 |
1.1088 |
0.0000 |
| N2 |
0.0000 |
0.0000 |
0.3133 |
|
0.0000 |
-0.3133 |
-0.0000 |
| C3 |
0.0000 |
0.0000 |
1.4796 |
|
0.0000 |
-1.4796 |
-0.0000 |
| H4 |
0.0000 |
1.0240 |
-1.4726 |
|
1.0240 |
1.4726 |
0.0000 |
| H5 |
0.8868 |
-0.5120 |
-1.4726 |
|
-0.5120 |
1.4726 |
-0.8868 |
| H6 |
-0.8868 |
-0.5120 |
-1.4726 |
|
-0.5120 |
1.4726 |
0.8868 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
C3 |
H4 |
H5 |
H6 |
| C1 |
|
1.4221 |
2.5884 |
1.0867 |
1.0867 |
1.0867 |
| N2 |
1.4221 |
|
1.1662 |
2.0587 |
2.0587 |
2.0587 |
| C3 |
2.5884 |
1.1662 |
| 3.1247 |
3.1247 |
3.1247 |
| H4 |
1.0867 |
2.0587 |
3.1247 |
| 1.7736 |
1.7736 |
| H5 |
1.0867 |
2.0587 |
3.1247 |
1.7736 |
| 1.7736 |
| H6 |
1.0867 |
2.0587 |
3.1247 |
1.7736 |
1.7736 |
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Maximum atom distance is 3.1247Å
between atoms C3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
C3 |
180.000 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H4 |
109.560 |
|
N2 |
C1 |
H5 |
109.560 |
|
N2 |
C1 |
H6 |
109.560 |
|
H4 |
C1 |
H5 |
109.382 |
|
H4 |
C1 |
H6 |
109.382 |
|
H5 |
C1 |
H6 |
109.382 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.