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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 C5H9N (Pentanenitrile)
1A' CS
1910171554
InChI=1S/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3 INChIKey=RFFFKMOABOFIDF-UHFFFAOYSA-N
HF/CEP-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.3539 |
0.0000 |
|
0.2301 |
0.2688 |
0.0000 |
| C2 |
1.5106 |
0.6790 |
0.0000 |
|
1.5891 |
-0.4665 |
0.0000 |
| C3 |
1.7773 |
2.2011 |
0.0000 |
|
2.7815 |
0.5164 |
0.0000 |
| C4 |
-0.2555 |
-1.1765 |
0.0000 |
|
-0.9591 |
-0.7276 |
0.0000 |
| N5 |
-2.8450 |
-1.7500 |
0.0000 |
|
-3.2993 |
0.5206 |
0.0000 |
| C6 |
-1.7091 |
-1.5043 |
0.0000 |
|
-2.2766 |
-0.0314 |
0.0000 |
| H7 |
2.8468 |
2.4112 |
0.0000 |
|
3.7307 |
-0.0194 |
0.0000 |
| H8 |
-0.4734 |
0.7973 |
0.8757 |
|
0.1588 |
0.9136 |
0.8757 |
| H9 |
-0.4734 |
0.7973 |
-0.8757 |
|
0.1588 |
0.9136 |
-0.8757 |
| H10 |
1.9801 |
0.2272 |
0.8765 |
|
1.6521 |
-1.1150 |
0.8765 |
| H11 |
1.9801 |
0.2272 |
-0.8765 |
|
1.6521 |
-1.1150 |
-0.8765 |
| H12 |
1.3425 |
2.6741 |
-0.8819 |
|
2.7588 |
1.1585 |
-0.8819 |
| H13 |
1.3425 |
2.6741 |
0.8819 |
|
2.7588 |
1.1585 |
0.8819 |
| H14 |
0.1933 |
-1.6356 |
-0.8779 |
|
-0.9167 |
-1.3683 |
-0.8779 |
| H15 |
0.1933 |
-1.6356 |
0.8779 |
|
-0.9167 |
-1.3683 |
0.8779 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
N5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.5452 |
2.5634 |
1.5515 |
3.5384 |
2.5246 |
3.5124 |
1.0898 |
1.0898 |
2.1691 |
2.1691 |
2.8220 |
2.8220 |
2.1831 |
2.1831 |
| C2 |
1.5452 |
|
1.5453 |
2.5616 |
4.9871 |
3.8901 |
2.1877 |
2.1719 |
2.1719 |
1.0921 |
1.0921 |
2.1878 |
2.1878 |
2.8041 |
2.8041 |
| C3 |
2.5634 |
1.5453 |
| 3.9421 |
6.0809 |
5.0877 |
1.0899 |
2.7935 |
2.7935 |
2.1692 |
2.1692 |
1.0911 |
1.0911 |
4.2426 |
4.2426 |
| C4 |
1.5515 |
2.5616 |
3.9421 |
| 2.6523 |
1.4901 |
4.7430 |
2.1703 |
2.1703 |
2.7815 |
2.7815 |
4.2613 |
4.2613 |
1.0877 |
1.0877 |
| N5 |
3.5384 |
4.9871 |
6.0809 |
2.6523 |
|
1.1622 |
7.0508 |
3.5889 |
3.5889 |
5.2877 |
5.2877 |
6.1552 |
6.1552 |
3.1647 |
3.1647 |
| C6 |
2.5246 |
3.8901 |
5.0877 |
1.4901 |
1.1622 |
| 6.0073 |
2.7552 |
2.7552 |
4.1686 |
4.1686 |
5.2487 |
5.2487 |
2.0994 |
2.0994 |
| H7 |
3.5124 |
2.1877 |
1.0899 |
4.7430 |
7.0508 |
6.0073 |
| 3.7942 |
3.7942 |
2.5078 |
2.5078 |
1.7635 |
1.7635 |
4.9182 |
4.9182 |
| H8 |
1.0898 |
2.1719 |
2.7935 |
2.1703 |
3.5889 |
2.7552 |
3.7942 |
| 1.7515 |
2.5189 |
3.0684 |
3.1479 |
2.6115 |
3.0723 |
2.5226 |
| H9 |
1.0898 |
2.1719 |
2.7935 |
2.1703 |
3.5889 |
2.7552 |
3.7942 |
1.7515 |
| 3.0684 |
2.5189 |
2.6115 |
3.1479 |
2.5226 |
3.0723 |
| H10 |
2.1691 |
1.0921 |
2.1692 |
2.7815 |
5.2877 |
4.1686 |
2.5078 |
2.5189 |
3.0684 |
| 1.7530 |
3.0799 |
2.5286 |
3.1210 |
2.5812 |
| H11 |
2.1691 |
1.0921 |
2.1692 |
2.7815 |
5.2877 |
4.1686 |
2.5078 |
3.0684 |
2.5189 |
1.7530 |
| 2.5286 |
3.0799 |
2.5812 |
3.1210 |
| H12 |
2.8220 |
2.1878 |
1.0911 |
4.2613 |
6.1552 |
5.2487 |
1.7635 |
3.1479 |
2.6115 |
3.0799 |
2.5286 |
| 1.7638 |
4.4602 |
4.7949 |
| H13 |
2.8220 |
2.1878 |
1.0911 |
4.2613 |
6.1552 |
5.2487 |
1.7635 |
2.6115 |
3.1479 |
2.5286 |
3.0799 |
1.7638 |
| 4.7949 |
4.4602 |
| H14 |
2.1831 |
2.8041 |
4.2426 |
1.0877 |
3.1647 |
2.0994 |
4.9182 |
3.0723 |
2.5226 |
3.1210 |
2.5812 |
4.4602 |
4.7949 |
| 1.7559 |
| H15 |
2.1831 |
2.8041 |
4.2426 |
1.0877 |
3.1647 |
2.0994 |
4.9182 |
2.5226 |
3.0723 |
2.5812 |
3.1210 |
4.7949 |
4.4602 |
1.7559 |
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Maximum atom distance is 7.0508Å
between atoms N5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.087 |
|
C1 |
C4 |
C6 |
112.185 |
|
C2 |
C1 |
C4 |
111.625 |
|
C4 |
C6 |
N5 |
179.503 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
109.467 |
|
C1 |
C2 |
H11 |
109.467 |
|
C1 |
C4 |
H14 |
110.387 |
|
C1 |
C4 |
H15 |
110.387 |
|
C2 |
C1 |
H8 |
109.821 |
|
C2 |
C1 |
H9 |
109.821 |
|
C2 |
C3 |
H7 |
111.058 |
|
C2 |
C3 |
H12 |
110.991 |
|
C2 |
C3 |
H13 |
110.991 |
|
C3 |
C2 |
H10 |
109.464 |
|
C3 |
C2 |
H11 |
109.464 |
|
C4 |
C1 |
H8 |
109.257 |
|
C4 |
C1 |
H9 |
109.257 |
|
C6 |
C4 |
H14 |
108.042 |
|
C6 |
C4 |
H15 |
108.042 |
|
H7 |
C3 |
H12 |
107.905 |
|
H7 |
C3 |
H13 |
107.905 |
|
H8 |
C1 |
H9 |
106.943 |
|
H10 |
C2 |
H11 |
106.745 |
|
H12 |
C3 |
H13 |
107.849 |
|
H14 |
C4 |
H15 |
107.644 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.