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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
MP2/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7831 |
0.0000 |
|
0.6004 |
0.5028 |
0.0000 |
| N2 |
-0.4700 |
1.8687 |
0.0000 |
|
1.7345 |
0.8394 |
0.0000 |
| C3 |
0.5863 |
-0.5258 |
0.0000 |
|
-0.7796 |
0.1119 |
0.0000 |
| H4 |
1.6671 |
-0.5720 |
0.0000 |
|
-1.5089 |
0.9109 |
0.0000 |
| C5 |
-0.1603 |
-1.6402 |
0.0000 |
|
-1.1546 |
-1.1760 |
0.0000 |
| H6 |
-1.2397 |
-1.5973 |
0.0000 |
|
-0.4287 |
-1.9760 |
0.0000 |
| H7 |
0.3070 |
-2.6136 |
0.0000 |
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-2.2009 |
-1.4426 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
C3 |
H4 |
C5 |
H6 |
H7 |
| C1 |
|
1.1830 |
1.4342 |
2.1484 |
2.4286 |
2.6838 |
3.4105 |
| N2 |
1.1830 |
| 2.6172 |
3.2441 |
3.5226 |
3.5504 |
4.5491 |
| C3 |
1.4342 |
2.6172 |
|
1.0818 |
1.3414 |
2.1171 |
2.1063 |
| H4 |
2.1484 |
3.2441 |
1.0818 |
| 2.1167 |
3.0823 |
2.4531 |
| C5 |
2.4286 |
3.5226 |
1.3414 |
2.1167 |
|
1.0803 |
1.0797 |
| H6 |
2.6838 |
3.5504 |
2.1171 |
3.0823 |
1.0803 |
| 1.8508 |
| H7 |
3.4105 |
4.5491 |
2.1063 |
2.4531 |
1.0797 |
1.8508 |
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Maximum atom distance is 4.5491Å
between atoms N2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
122.051 |
|
N2 |
C1 |
C3 |
179.283 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H4 |
116.576 |
|
C3 |
C5 |
H6 |
121.542 |
|
C3 |
C5 |
H7 |
120.531 |
|
H4 |
C3 |
C5 |
121.373 |
|
H6 |
C5 |
H7 |
117.927 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.