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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
B3LYP/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4138 |
0.0000 |
|
0.3141 |
0.2693 |
0.0000 |
| C2 |
1.4524 |
0.9356 |
0.0000 |
|
-0.2350 |
1.7116 |
0.0000 |
| C3 |
1.5075 |
2.4780 |
0.0000 |
|
0.9001 |
2.7573 |
0.0000 |
| C4 |
-0.0412 |
-1.1408 |
0.0000 |
|
-0.8393 |
-0.7737 |
0.0000 |
| N5 |
-2.5001 |
-2.0558 |
0.0000 |
|
0.0664 |
-3.2361 |
0.0000 |
| C6 |
-1.4059 |
-1.6583 |
0.0000 |
|
-0.3440 |
-2.1467 |
0.0000 |
| H7 |
2.5440 |
2.8317 |
0.0000 |
|
0.4941 |
3.7745 |
0.0000 |
| H8 |
-0.5283 |
0.7862 |
0.8852 |
|
0.9408 |
0.1106 |
0.8852 |
| H9 |
-0.5283 |
0.7862 |
-0.8852 |
|
0.9408 |
0.1106 |
-0.8852 |
| H10 |
1.9758 |
0.5482 |
0.8842 |
|
-0.8698 |
1.8568 |
0.8842 |
| H11 |
1.9758 |
0.5482 |
-0.8842 |
|
-0.8698 |
1.8568 |
-0.8842 |
| H12 |
1.0071 |
2.8811 |
-0.8878 |
|
1.5319 |
2.6397 |
-0.8878 |
| H13 |
1.0071 |
2.8811 |
0.8878 |
|
1.5319 |
2.6397 |
0.8878 |
| H14 |
0.4851 |
-1.5207 |
-0.8851 |
|
-1.4702 |
-0.6214 |
-0.8851 |
| H15 |
0.4851 |
-1.5207 |
0.8851 |
|
-1.4702 |
-0.6214 |
0.8851 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
N5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.5433 |
2.5561 |
1.5551 |
3.5141 |
2.5040 |
3.5098 |
1.0961 |
1.0961 |
2.1688 |
2.1688 |
2.8089 |
2.8089 |
2.1819 |
2.1819 |
| C2 |
1.5433 |
|
1.5434 |
2.5577 |
4.9568 |
3.8598 |
2.1879 |
2.1747 |
2.1747 |
1.0981 |
1.0981 |
2.1844 |
2.1844 |
2.7843 |
2.7843 |
| C3 |
2.5561 |
1.5434 |
| 3.9362 |
6.0512 |
5.0594 |
1.0952 |
2.7912 |
2.7912 |
2.1738 |
2.1738 |
1.0960 |
1.0960 |
4.2212 |
4.2212 |
| C4 |
1.5551 |
2.5577 |
3.9362 |
| 2.6236 |
1.4596 |
4.7396 |
2.1758 |
2.1758 |
2.7753 |
2.7753 |
4.2500 |
4.2500 |
1.0976 |
1.0976 |
| N5 |
3.5141 |
4.9568 |
6.0512 |
2.6236 |
|
1.1641 |
7.0236 |
3.5705 |
3.5705 |
5.2532 |
5.2532 |
6.1206 |
6.1206 |
3.1593 |
3.1593 |
| C6 |
2.5040 |
3.8598 |
5.0594 |
1.4596 |
1.1641 |
| 5.9802 |
2.7440 |
2.7440 |
4.1336 |
4.1336 |
5.2170 |
5.2170 |
2.0925 |
2.0925 |
| H7 |
3.5098 |
2.1879 |
1.0952 |
4.7396 |
7.0236 |
5.9802 |
| 3.7957 |
3.7957 |
2.5139 |
2.5139 |
1.7756 |
1.7756 |
4.8955 |
4.8955 |
| H8 |
1.0961 |
2.1747 |
2.7912 |
2.1758 |
3.5705 |
2.7440 |
3.7957 |
| 1.7704 |
2.5154 |
3.0754 |
3.1448 |
2.5973 |
3.0794 |
2.5197 |
| H9 |
1.0961 |
2.1747 |
2.7912 |
2.1758 |
3.5705 |
2.7440 |
3.7957 |
1.7704 |
| 3.0754 |
2.5154 |
2.5973 |
3.1448 |
2.5197 |
3.0794 |
| H10 |
2.1688 |
1.0981 |
2.1738 |
2.7753 |
5.2532 |
4.1336 |
2.5139 |
2.5154 |
3.0754 |
| 1.7685 |
3.0856 |
2.5261 |
3.1037 |
2.5499 |
| H11 |
2.1688 |
1.0981 |
2.1738 |
2.7753 |
5.2532 |
4.1336 |
2.5139 |
3.0754 |
2.5154 |
1.7685 |
| 2.5261 |
3.0856 |
2.5499 |
3.1037 |
| H12 |
2.8089 |
2.1844 |
1.0960 |
4.2500 |
6.1206 |
5.2170 |
1.7756 |
3.1448 |
2.5973 |
3.0856 |
2.5261 |
| 1.7756 |
4.4326 |
4.7740 |
| H13 |
2.8089 |
2.1844 |
1.0960 |
4.2500 |
6.1206 |
5.2170 |
1.7756 |
2.5973 |
3.1448 |
2.5261 |
3.0856 |
1.7756 |
| 4.7740 |
4.4326 |
| H14 |
2.1819 |
2.7843 |
4.2212 |
1.0976 |
3.1593 |
2.0925 |
4.8955 |
3.0794 |
2.5197 |
3.1037 |
2.5499 |
4.4326 |
4.7740 |
| 1.7702 |
| H15 |
2.1819 |
2.7843 |
4.2212 |
1.0976 |
3.1593 |
2.0925 |
4.8955 |
2.5197 |
3.0794 |
2.5499 |
3.1037 |
4.7740 |
4.4326 |
1.7702 |
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Maximum atom distance is 7.0236Å
between atoms N5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.810 |
|
C1 |
C4 |
C6 |
112.287 |
|
C2 |
C1 |
C4 |
111.279 |
|
C4 |
C6 |
N5 |
179.195 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
109.226 |
|
C1 |
C2 |
H11 |
109.226 |
|
C1 |
C4 |
H14 |
109.470 |
|
C1 |
C4 |
H15 |
109.470 |
|
C2 |
C1 |
H8 |
109.801 |
|
C2 |
C1 |
H9 |
109.801 |
|
C2 |
C3 |
H7 |
110.893 |
|
C2 |
C3 |
H12 |
110.564 |
|
C2 |
C3 |
H13 |
110.564 |
|
C3 |
C2 |
H10 |
109.604 |
|
C3 |
C2 |
H11 |
109.604 |
|
C4 |
C1 |
H8 |
109.080 |
|
C4 |
C1 |
H9 |
109.080 |
|
C6 |
C4 |
H14 |
109.001 |
|
C6 |
C4 |
H15 |
109.001 |
|
H7 |
C3 |
H12 |
108.262 |
|
H7 |
C3 |
H13 |
108.262 |
|
H8 |
C1 |
H9 |
107.722 |
|
H10 |
C2 |
H11 |
107.262 |
|
H12 |
C3 |
H13 |
108.203 |
|
H14 |
C4 |
H15 |
107.492 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.