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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 CH3CH2CH2CN (Butanenitrile)
1A' CS
1910171554
InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3 INChIKey=KVNRLNFWIYMESJ-UHFFFAOYSA-N
PBE1PBE/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-2.6079 |
0.3815 |
0.0000 |
|
-2.6217 |
-0.2711 |
0.0000 |
| C2 |
-1.4534 |
0.4993 |
0.0000 |
|
-1.5315 |
0.1268 |
0.0000 |
| C3 |
0.0000 |
0.6266 |
0.0000 |
|
-0.1540 |
0.6073 |
0.0000 |
| C4 |
0.7205 |
-0.7247 |
0.0000 |
|
0.8765 |
-0.5254 |
0.0000 |
| C5 |
2.2313 |
-0.5599 |
0.0000 |
|
2.3005 |
0.0056 |
0.0000 |
| H6 |
0.2912 |
1.2190 |
0.8837 |
|
-0.0173 |
1.2531 |
0.8837 |
| H7 |
0.2912 |
1.2190 |
-0.8837 |
|
-0.0173 |
1.2531 |
-0.8837 |
| H8 |
0.3980 |
-1.3016 |
0.8818 |
|
0.7056 |
-1.1639 |
0.8818 |
| H9 |
0.3980 |
-1.3016 |
-0.8818 |
|
0.7056 |
-1.1639 |
-0.8818 |
| H10 |
2.7349 |
-1.5375 |
0.0000 |
|
3.0289 |
-0.8182 |
0.0000 |
| H11 |
2.5757 |
-0.0074 |
0.8891 |
|
2.4985 |
0.6258 |
0.8891 |
| H12 |
2.5757 |
-0.0074 |
-0.8891 |
|
2.4985 |
0.6258 |
-0.8891 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| N1 |
|
1.1605 |
2.6194 |
3.5074 |
4.9299 |
3.1443 |
3.1443 |
3.5561 |
3.5561 |
5.6770 |
5.2736 |
5.2736 |
| C2 |
1.1605 |
|
1.4589 |
2.4948 |
3.8339 |
2.0838 |
2.0838 |
2.7291 |
2.7291 |
4.6573 |
4.1570 |
4.1570 |
| C3 |
2.6194 |
1.4589 |
|
1.5314 |
2.5271 |
1.1030 |
1.1030 |
2.1573 |
2.1573 |
3.4875 |
2.7976 |
2.7976 |
| C4 |
3.5074 |
2.4948 |
1.5314 |
|
1.5198 |
2.1779 |
2.1779 |
1.1020 |
1.1020 |
2.1722 |
2.1787 |
2.1787 |
| C5 |
4.9299 |
3.8339 |
2.5271 |
1.5198 |
| 2.7766 |
2.7766 |
2.1654 |
2.1654 |
1.0997 |
1.1019 |
1.1019 |
| H6 |
3.1443 |
2.0838 |
1.1030 |
2.1779 |
2.7766 |
| 1.7674 |
2.5228 |
3.0792 |
3.7883 |
2.5929 |
3.1410 |
| H7 |
3.1443 |
2.0838 |
1.1030 |
2.1779 |
2.7766 |
1.7674 |
| 3.0792 |
2.5228 |
3.7883 |
3.1410 |
2.5929 |
| H8 |
3.5561 |
2.7291 |
2.1573 |
1.1020 |
2.1654 |
2.5228 |
3.0792 |
| 1.7636 |
2.5089 |
2.5332 |
3.0908 |
| H9 |
3.5561 |
2.7291 |
2.1573 |
1.1020 |
2.1654 |
3.0792 |
2.5228 |
1.7636 |
| 2.5089 |
3.0908 |
2.5332 |
| H10 |
5.6770 |
4.6573 |
3.4875 |
2.1722 |
1.0997 |
3.7883 |
3.7883 |
2.5089 |
2.5089 |
| 1.7768 |
1.7768 |
| H11 |
5.2736 |
4.1570 |
2.7976 |
2.1787 |
1.1019 |
2.5929 |
3.1410 |
2.5332 |
3.0908 |
1.7768 |
| 1.7781 |
| H12 |
5.2736 |
4.1570 |
2.7976 |
2.1787 |
1.1019 |
3.1410 |
2.5929 |
3.0908 |
2.5332 |
1.7768 |
1.7781 |
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Maximum atom distance is 5.6770Å
between atoms N1 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
179.182 |
|
C2 |
C3 |
C4 |
113.061 |
|
C3 |
C4 |
C5 |
111.839 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H6 |
108.049 |
|
C2 |
C3 |
H7 |
108.049 |
|
C3 |
C4 |
H8 |
108.917 |
|
C3 |
C4 |
H9 |
108.917 |
|
C4 |
C3 |
H6 |
110.470 |
|
C4 |
C3 |
H7 |
110.470 |
|
C4 |
C5 |
H10 |
111.029 |
|
C4 |
C5 |
H11 |
111.412 |
|
C4 |
C5 |
H12 |
111.412 |
|
C5 |
C4 |
H8 |
110.349 |
|
C5 |
C4 |
H9 |
110.349 |
|
H6 |
C3 |
H7 |
106.484 |
|
H8 |
C4 |
H9 |
106.297 |
|
H10 |
C5 |
H11 |
107.612 |
|
H10 |
C5 |
H12 |
107.612 |
|
H11 |
C5 |
H12 |
107.573 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.