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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 ((E)-2-Butenenitrile)
1A' CS
1910171554
InChI=1S/C4H5N/c1-2-3-4-5/h2-3H,1H3/b3-2+ INChIKey=NKKMVIVFRUYPLQ-NSCUHMNNSA-N
HF/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
2.6468 |
0.4403 |
0.0000 |
|
-2.4678 |
-1.0532 |
0.0000 |
| H2 |
2.6266 |
-1.0906 |
0.8743 |
|
-2.8099 |
0.4391 |
0.8743 |
| H3 |
2.6266 |
-1.0906 |
-0.8743 |
|
-2.8099 |
0.4391 |
-0.8743 |
| C4 |
2.2489 |
-0.5676 |
0.0000 |
|
-2.3193 |
0.0201 |
0.0000 |
| H5 |
0.2715 |
-1.5362 |
0.0000 |
|
-0.6268 |
1.4285 |
0.0000 |
| C6 |
0.7521 |
-0.5716 |
0.0000 |
|
-0.8658 |
0.3777 |
0.0000 |
| H7 |
0.4232 |
1.5012 |
0.0000 |
|
-0.0565 |
-1.5587 |
0.0000 |
| C8 |
0.0000 |
0.5133 |
0.0000 |
|
0.1213 |
-0.4988 |
0.0000 |
| N9 |
-2.5681 |
0.4080 |
0.0000 |
|
2.5918 |
0.2104 |
0.0000 |
| C10 |
-1.4373 |
0.4458 |
0.0000 |
|
1.5019 |
-0.0936 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
H3 |
C4 |
H5 |
C6 |
H7 |
C8 |
N9 |
C10 |
| H1 |
| 1.7631 |
1.7631 |
1.0835 |
3.0900 |
2.1480 |
2.4638 |
2.6478 |
5.2150 |
4.0841 |
| H2 |
1.7631 |
| 1.7485 |
1.0866 |
2.5513 |
2.1325 |
3.5124 |
3.1994 |
5.4768 |
4.4317 |
| H3 |
1.7631 |
1.7485 |
|
1.0866 |
2.5513 |
2.1325 |
3.5124 |
3.1994 |
5.4768 |
4.4317 |
| C4 |
1.0835 |
1.0866 |
1.0866 |
| 2.2018 |
1.4968 |
2.7592 |
2.4952 |
4.9148 |
3.8229 |
| H5 |
3.0900 |
2.5513 |
2.5513 |
2.2018 |
|
1.0776 |
3.0412 |
2.0674 |
3.4414 |
2.6169 |
| C6 |
2.1480 |
2.1325 |
2.1325 |
1.4968 |
1.0776 |
| 2.0988 |
1.3201 |
3.4617 |
2.4142 |
| H7 |
2.4638 |
3.5124 |
3.5124 |
2.7592 |
3.0412 |
2.0988 |
|
1.0747 |
3.1848 |
2.1390 |
| C8 |
2.6478 |
3.1994 |
3.1994 |
2.4952 |
2.0674 |
1.3201 |
1.0747 |
| 2.5703 |
1.4389 |
| N9 |
5.2150 |
5.4768 |
5.4768 |
4.9148 |
3.4414 |
3.4617 |
3.1848 |
2.5703 |
|
1.1315 |
| C10 |
4.0841 |
4.4317 |
4.4317 |
3.8229 |
2.6169 |
2.4142 |
2.1390 |
1.4389 |
1.1315 |
|
Maximum atom distance is 5.4768Å
between atoms H2 and N9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C4 |
C6 |
C8 |
124.576 |
|
C6 |
C8 |
C10 |
122.039 |
|
C8 |
C10 |
N9 |
179.223 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C4 |
H2 |
108.669 |
|
H1 |
C4 |
H3 |
108.669 |
|
H1 |
C4 |
C6 |
111.700 |
|
H2 |
C4 |
H3 |
107.146 |
|
H2 |
C4 |
C6 |
110.264 |
|
H3 |
C4 |
C6 |
110.264 |
|
C4 |
C6 |
H5 |
116.636 |
|
H5 |
C6 |
C8 |
118.788 |
|
C6 |
C8 |
H7 |
122.082 |
|
H7 |
C8 |
C10 |
115.879 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.