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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for (acrylonitrile)
1A' CS
1910171554
InChI=1S/C3H3N/c1-2-3-4/h2H,1H2 INChIKey=NLHHRLWOUZZQLW-UHFFFAOYSA-N
MP2/CEP-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.8092 |
0.0000 |
|
0.6212 |
0.5186 |
0.0000 |
| N2 |
-0.5011 |
1.9319 |
0.0000 |
|
1.8042 |
0.8534 |
0.0000 |
| C3 |
0.6098 |
-0.5400 |
0.0000 |
|
-0.8053 |
0.1221 |
0.0000 |
| H4 |
1.7086 |
-0.5814 |
0.0000 |
|
-1.5413 |
0.9390 |
0.0000 |
| C5 |
-0.1569 |
-1.7005 |
0.0000 |
|
-1.2048 |
-1.2102 |
0.0000 |
| H6 |
-1.2551 |
-1.6703 |
0.0000 |
|
-0.4779 |
-2.0339 |
0.0000 |
| H7 |
0.3368 |
-2.6839 |
0.0000 |
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-2.2762 |
-1.4615 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
C3 |
H4 |
C5 |
H6 |
H7 |
| C1 |
|
1.2295 |
1.4806 |
2.2030 |
2.5146 |
2.7790 |
3.5093 |
| N2 |
1.2295 |
| 2.7101 |
3.3466 |
3.6487 |
3.6802 |
4.6913 |
| C3 |
1.4806 |
2.7101 |
|
1.0996 |
1.3909 |
2.1807 |
2.1613 |
| H4 |
2.2030 |
3.3466 |
1.0996 |
| 2.1754 |
3.1574 |
2.5105 |
| C5 |
2.5146 |
3.6487 |
1.3909 |
2.1754 |
|
1.0986 |
1.1004 |
| H6 |
2.7790 |
3.6802 |
2.1807 |
3.1574 |
1.0986 |
| 1.8872 |
| H7 |
3.5093 |
4.6913 |
2.1613 |
2.5105 |
1.1004 |
1.8872 |
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Maximum atom distance is 4.6913Å
between atoms N2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
122.224 |
|
N2 |
C1 |
C3 |
179.729 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H4 |
116.483 |
|
C3 |
C5 |
H6 |
121.876 |
|
C3 |
C5 |
H7 |
119.890 |
|
H4 |
C3 |
C5 |
121.293 |
|
H6 |
C5 |
H7 |
118.235 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.