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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 C4H5N ((Z)-2-Butenenitrile)
1A' CS
1910171554
InChI=1S/C4H5N/c1-2-3-4-5/h2-3H,1H3/b3-2- INChIKey=NKKMVIVFRUYPLQ-IHWYPQMZSA-N
B2PLYP/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1779 |
0.2982 |
0.0000 |
|
-1.2006 |
0.1871 |
0.0000 |
| N2 |
-2.1918 |
-0.2777 |
0.0000 |
|
-2.1564 |
-0.4807 |
0.0000 |
| C3 |
0.0000 |
0.9772 |
0.0000 |
|
-0.0910 |
0.9729 |
0.0000 |
| H4 |
-0.0309 |
2.0325 |
0.0000 |
|
-0.2201 |
2.0208 |
0.0000 |
| C5 |
1.2129 |
0.3710 |
0.0000 |
|
1.1730 |
0.4824 |
0.0000 |
| H6 |
2.0668 |
0.9919 |
0.0000 |
|
1.9653 |
1.1801 |
0.0000 |
| C7 |
1.4336 |
-1.0907 |
0.0000 |
|
1.5290 |
-0.9523 |
0.0000 |
| H8 |
0.4928 |
-1.6416 |
0.0000 |
|
0.6436 |
-1.5885 |
0.0000 |
| H9 |
2.0014 |
-1.3865 |
0.8842 |
|
2.1219 |
-1.1940 |
0.8842 |
| H10 |
2.0014 |
-1.3865 |
-0.8842 |
|
2.1219 |
-1.1940 |
-0.8842 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
C3 |
H4 |
C5 |
H6 |
C7 |
H8 |
H9 |
H10 |
| C1 |
|
1.1660 |
1.3596 |
2.0794 |
2.3919 |
3.3180 |
2.9578 |
2.5600 |
3.7052 |
3.7052 |
| N2 |
1.1660 |
| 2.5257 |
3.1634 |
3.4660 |
4.4438 |
3.7154 |
3.0112 |
4.4266 |
4.4266 |
| C3 |
1.3596 |
2.5257 |
|
1.0558 |
1.3559 |
2.0668 |
2.5162 |
2.6647 |
3.2210 |
3.2210 |
| H4 |
2.0794 |
3.1634 |
1.0558 |
| 2.0755 |
2.3416 |
3.4495 |
3.7112 |
4.0746 |
4.0746 |
| C5 |
2.3919 |
3.4660 |
1.3559 |
2.0755 |
|
1.0557 |
1.4783 |
2.1376 |
2.1196 |
2.1196 |
| H6 |
3.3180 |
4.4438 |
2.0668 |
2.3416 |
1.0557 |
| 2.1767 |
3.0680 |
2.5383 |
2.5383 |
| C7 |
2.9578 |
3.7154 |
2.5162 |
3.4495 |
1.4783 |
2.1767 |
|
1.0903 |
1.0917 |
1.0917 |
| H8 |
2.5600 |
3.0112 |
2.6647 |
3.7112 |
2.1376 |
3.0680 |
1.0903 |
| 1.7672 |
1.7672 |
| H9 |
3.7052 |
4.4266 |
3.2210 |
4.0746 |
2.1196 |
2.5383 |
1.0917 |
1.7672 |
| 1.7685 |
| H10 |
3.7052 |
4.4266 |
3.2210 |
4.0746 |
2.1196 |
2.5383 |
1.0917 |
1.7672 |
1.7685 |
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Maximum atom distance is 4.4438Å
between atoms N2 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
123.484 |
|
N2 |
C1 |
C3 |
179.635 |
|
C3 |
C5 |
C7 |
125.140 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H4 |
118.285 |
|
C3 |
C5 |
H6 |
117.424 |
|
H4 |
C3 |
C5 |
118.231 |
|
C5 |
C7 |
H8 |
111.766 |
|
C5 |
C7 |
H9 |
110.221 |
|
C5 |
C7 |
H10 |
110.221 |
|
H6 |
C5 |
C7 |
117.436 |
|
H8 |
C7 |
H9 |
108.173 |
|
H8 |
C7 |
H10 |
108.173 |
|
H9 |
C7 |
H10 |
108.180 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.