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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 (acrylonitrile)
1A' CS
1910171554
InChI=1S/C3H3N/c1-2-3-4/h2H,1H2 INChIKey=NLHHRLWOUZZQLW-UHFFFAOYSA-N
MP3=FULL/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5632 |
-0.5487 |
0.0000 |
|
-0.0545 |
-0.7845 |
0.0000 |
| N2 |
-1.0841 |
-1.5853 |
0.0000 |
|
-0.5087 |
-1.8520 |
0.0000 |
| C3 |
0.0000 |
0.7792 |
0.0000 |
|
0.5945 |
0.5037 |
0.0000 |
| H4 |
-0.7106 |
1.5921 |
0.0000 |
|
1.6741 |
0.4871 |
0.0000 |
| C5 |
1.3219 |
0.9915 |
0.0000 |
|
-0.0981 |
1.6495 |
0.0000 |
| H6 |
2.0311 |
0.1781 |
0.0000 |
|
-1.1771 |
1.6648 |
0.0000 |
| H7 |
1.7166 |
1.9951 |
0.0000 |
|
0.4125 |
2.5994 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
C3 |
H4 |
C5 |
H6 |
H7 |
| C1 |
|
1.1601 |
1.4425 |
2.1459 |
2.4343 |
2.6942 |
3.4159 |
| N2 |
1.1601 |
| 2.6012 |
3.1993 |
3.5254 |
3.5797 |
4.5457 |
| C3 |
1.4425 |
2.6012 |
|
1.0797 |
1.3388 |
2.1181 |
2.1036 |
| H4 |
2.1459 |
3.1993 |
1.0797 |
| 2.1194 |
3.0848 |
2.4604 |
| C5 |
2.4343 |
3.5254 |
1.3388 |
2.1194 |
|
1.0791 |
1.0784 |
| H6 |
2.6942 |
3.5797 |
2.1181 |
3.0848 |
1.0791 |
| 1.8440 |
| H7 |
3.4159 |
4.5457 |
2.1036 |
2.4604 |
1.0784 |
1.8440 |
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Maximum atom distance is 4.5457Å
between atoms N2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
122.105 |
|
N2 |
C1 |
C3 |
176.305 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H4 |
115.857 |
|
C3 |
C5 |
H6 |
121.964 |
|
C3 |
C5 |
H7 |
120.592 |
|
H4 |
C3 |
C5 |
122.037 |
|
H6 |
C5 |
H7 |
117.444 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.