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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 CH3CN (Acetonitrile)
1A1 C3V
1910171554
InChI=1S/C2H3N/c1-2-3/h1H3 INChIKey=WEVYAHXRMPXWCK-UHFFFAOYSA-N
BLYP/aug-cc-pVDZ
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-1.1891 |
|
-1.1891 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.2798 |
|
0.2798 |
0.0000 |
0.0000 |
| N3 |
0.0000 |
0.0000 |
1.4524 |
|
1.4524 |
0.0000 |
0.0000 |
| H4 |
0.0000 |
1.0371 |
-1.5702 |
|
-1.5702 |
0.5753 |
0.8629 |
| H5 |
0.8982 |
-0.5185 |
-1.5702 |
|
-1.5702 |
0.4597 |
-0.9297 |
| H6 |
-0.8982 |
-0.5185 |
-1.5702 |
|
-1.5702 |
-1.0349 |
0.0667 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
| C1 |
|
1.4689 |
2.6415 |
1.1049 |
1.1049 |
1.1049 |
| C2 |
1.4689 |
|
1.1726 |
2.1209 |
2.1209 |
2.1209 |
| N3 |
2.6415 |
1.1726 |
| 3.1956 |
3.1956 |
3.1956 |
| H4 |
1.1049 |
2.1209 |
3.1956 |
| 1.7963 |
1.7963 |
| H5 |
1.1049 |
2.1209 |
3.1956 |
1.7963 |
| 1.7963 |
| H6 |
1.1049 |
2.1209 |
3.1956 |
1.7963 |
1.7963 |
|
Maximum atom distance is 3.1956Å
between atoms N3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
180.000 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H4 |
110.176 |
|
C2 |
C1 |
H5 |
110.176 |
|
C2 |
C1 |
H6 |
110.176 |
|
H4 |
C1 |
H5 |
108.757 |
|
H4 |
C1 |
H6 |
108.757 |
|
H5 |
C1 |
H6 |
108.757 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.