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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
B3LYP/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5775 |
-0.5352 |
0.0000 |
|
-0.7815 |
-0.0964 |
0.0000 |
| N2 |
-1.0648 |
-1.5812 |
0.0000 |
|
-1.8952 |
0.2056 |
0.0000 |
| C3 |
0.0000 |
0.7692 |
0.0000 |
|
0.5880 |
-0.4959 |
0.0000 |
| H4 |
-0.7044 |
1.5935 |
0.0000 |
|
0.7639 |
-1.5659 |
0.0000 |
| C5 |
1.3148 |
0.9847 |
0.0000 |
|
1.6004 |
0.3701 |
0.0000 |
| H6 |
2.0275 |
0.1702 |
0.0000 |
|
1.4373 |
1.4400 |
0.0000 |
| H7 |
1.7070 |
1.9930 |
0.0000 |
|
2.6240 |
0.0198 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
C3 |
H4 |
C5 |
H6 |
H7 |
| C1 |
|
1.1539 |
1.4265 |
2.1325 |
2.4271 |
2.6988 |
3.4075 |
| N2 |
1.1539 |
| 2.5803 |
3.1951 |
3.4994 |
3.5538 |
4.5230 |
| C3 |
1.4265 |
2.5803 |
|
1.0843 |
1.3323 |
2.1141 |
2.1004 |
| H4 |
2.1325 |
3.1951 |
1.0843 |
| 2.1090 |
3.0804 |
2.4443 |
| C5 |
2.4271 |
3.4994 |
1.3323 |
2.1090 |
|
1.0823 |
1.0819 |
| H6 |
2.6988 |
3.5538 |
2.1141 |
3.0804 |
1.0823 |
| 1.8507 |
| H7 |
3.4075 |
4.5230 |
2.1004 |
2.4443 |
1.0819 |
1.8507 |
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Maximum atom distance is 4.5230Å
between atoms N2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
123.189 |
|
N2 |
C1 |
C3 |
178.904 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H4 |
115.604 |
|
C3 |
C5 |
H6 |
121.880 |
|
C3 |
C5 |
H7 |
120.563 |
|
H4 |
C3 |
C5 |
121.207 |
|
H6 |
C5 |
H7 |
117.557 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.