|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for (acrylonitrile)
1A' CS
1910171554
InChI=1S/C3H3N/c1-2-3-4/h2H,1H2 INChIKey=NLHHRLWOUZZQLW-UHFFFAOYSA-N
B1B95/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5776 |
-0.5313 |
0.0000 |
|
-0.0331 |
-0.7840 |
0.0000 |
| N2 |
-1.0654 |
-1.5767 |
0.0000 |
|
-0.5168 |
-1.8314 |
0.0000 |
| C3 |
0.0000 |
0.7700 |
0.0000 |
|
0.5882 |
0.4969 |
0.0000 |
| H4 |
-0.7002 |
1.5982 |
0.0000 |
|
1.6727 |
0.4965 |
0.0000 |
| C5 |
1.3146 |
0.9776 |
0.0000 |
|
-0.1017 |
1.6350 |
0.0000 |
| H6 |
2.0215 |
0.1577 |
0.0000 |
|
-1.1842 |
1.6459 |
0.0000 |
| H7 |
1.7143 |
1.9835 |
0.0000 |
|
0.4087 |
2.5896 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
C3 |
H4 |
C5 |
H6 |
H7 |
| C1 |
|
1.1537 |
1.4237 |
2.1329 |
2.4200 |
2.6888 |
3.4024 |
| N2 |
1.1537 |
| 2.5773 |
3.1958 |
3.4912 |
3.5408 |
4.5168 |
| C3 |
1.4237 |
2.5773 |
|
1.0845 |
1.3308 |
2.1122 |
2.1003 |
| H4 |
2.1329 |
3.1958 |
1.0845 |
| 2.1082 |
3.0794 |
2.4451 |
| C5 |
2.4200 |
3.4912 |
1.3308 |
2.1082 |
|
1.0826 |
1.0824 |
| H6 |
2.6888 |
3.5408 |
2.1122 |
3.0794 |
1.0826 |
| 1.8514 |
| H7 |
3.4024 |
4.5168 |
2.1003 |
2.4451 |
1.0824 |
1.8514 |
|
Maximum atom distance is 4.5168Å
between atoms N2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
122.906 |
|
N2 |
C1 |
C3 |
178.919 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H4 |
115.850 |
|
C3 |
C5 |
H6 |
121.797 |
|
C3 |
C5 |
H7 |
120.647 |
|
H4 |
C3 |
C5 |
121.244 |
|
H6 |
C5 |
H7 |
117.556 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.