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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-121G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.3495 |
0.0000 |
|
-0.2248 |
-0.2676 |
0.0000 |
| C2 |
1.5037 |
0.6635 |
0.0000 |
|
-1.5781 |
0.4593 |
0.0000 |
| C3 |
1.7895 |
2.1726 |
0.0000 |
|
-2.7676 |
-0.5122 |
0.0000 |
| C4 |
-0.2661 |
-1.1694 |
0.0000 |
|
0.9560 |
0.7242 |
0.0000 |
| N5 |
-2.8324 |
-1.7073 |
0.0000 |
|
3.2669 |
-0.5149 |
0.0000 |
| C6 |
-1.7175 |
-1.4803 |
0.0000 |
|
2.2672 |
0.0285 |
0.0000 |
| H7 |
2.8592 |
2.3670 |
0.0000 |
|
-3.7117 |
0.0270 |
0.0000 |
| H8 |
-0.4722 |
0.7933 |
0.8730 |
|
-0.1488 |
-0.9111 |
0.8730 |
| H9 |
-0.4722 |
0.7933 |
-0.8730 |
|
-0.1488 |
-0.9111 |
-0.8730 |
| H10 |
1.9697 |
0.2073 |
0.8729 |
|
-1.6414 |
1.1083 |
0.8729 |
| H11 |
1.9697 |
0.2073 |
-0.8729 |
|
-1.6414 |
1.1083 |
-0.8729 |
| H12 |
1.3647 |
2.6524 |
-0.8790 |
|
-2.7511 |
-1.1529 |
-0.8790 |
| H13 |
1.3647 |
2.6524 |
0.8790 |
|
-2.7511 |
-1.1529 |
0.8790 |
| H14 |
0.1700 |
-1.6400 |
-0.8755 |
|
0.9248 |
1.3650 |
-0.8755 |
| H15 |
0.1700 |
-1.6400 |
0.8755 |
|
0.9248 |
1.3650 |
0.8755 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
N5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.5361 |
2.5546 |
1.5420 |
3.5004 |
2.5095 |
3.4993 |
1.0873 |
1.0873 |
2.1591 |
2.1591 |
2.8176 |
2.8176 |
2.1802 |
2.1802 |
| C2 |
1.5361 |
|
1.5359 |
2.5479 |
4.9419 |
3.8693 |
2.1770 |
2.1640 |
2.1640 |
1.0896 |
1.0896 |
2.1790 |
2.1790 |
2.8020 |
2.8020 |
| C3 |
2.5546 |
1.5359 |
| 3.9235 |
6.0345 |
5.0638 |
1.0872 |
2.7892 |
2.7892 |
2.1579 |
2.1579 |
1.0878 |
1.0878 |
4.2338 |
4.2338 |
| C4 |
1.5420 |
2.5479 |
3.9235 |
| 2.6221 |
1.4843 |
4.7195 |
2.1580 |
2.1580 |
2.7670 |
2.7670 |
4.2472 |
4.2472 |
1.0854 |
1.0854 |
| N5 |
3.5004 |
4.9419 |
6.0345 |
2.6221 |
|
1.1379 |
6.9996 |
3.5477 |
3.5477 |
5.2429 |
5.2429 |
6.1152 |
6.1152 |
3.1282 |
3.1282 |
| C6 |
2.5095 |
3.8693 |
5.0638 |
1.4843 |
1.1379 |
| 5.9789 |
2.7354 |
2.7354 |
4.1479 |
4.1479 |
5.2299 |
5.2299 |
2.0867 |
2.0867 |
| H7 |
3.4993 |
2.1770 |
1.0872 |
4.7195 |
6.9996 |
5.9789 |
| 3.7863 |
3.7863 |
2.4935 |
2.4935 |
1.7571 |
1.7571 |
4.9045 |
4.9045 |
| H8 |
1.0873 |
2.1640 |
2.7892 |
2.1580 |
3.5477 |
2.7354 |
3.7863 |
| 1.7461 |
2.5112 |
3.0585 |
3.1464 |
2.6135 |
3.0644 |
2.5166 |
| H9 |
1.0873 |
2.1640 |
2.7892 |
2.1580 |
3.5477 |
2.7354 |
3.7863 |
1.7461 |
| 3.0585 |
2.5112 |
2.6135 |
3.1464 |
2.5166 |
3.0644 |
| H10 |
2.1591 |
1.0896 |
2.1579 |
2.7670 |
5.2429 |
4.1479 |
2.4935 |
2.5112 |
3.0585 |
| 1.7458 |
3.0682 |
2.5189 |
3.1158 |
2.5791 |
| H11 |
2.1591 |
1.0896 |
2.1579 |
2.7670 |
5.2429 |
4.1479 |
2.4935 |
3.0585 |
2.5112 |
1.7458 |
| 2.5189 |
3.0682 |
2.5791 |
3.1158 |
| H12 |
2.8176 |
2.1790 |
1.0878 |
4.2472 |
6.1152 |
5.2299 |
1.7571 |
3.1464 |
2.6135 |
3.0682 |
2.5189 |
| 1.7579 |
4.4556 |
4.7886 |
| H13 |
2.8176 |
2.1790 |
1.0878 |
4.2472 |
6.1152 |
5.2299 |
1.7571 |
2.6135 |
3.1464 |
2.5189 |
3.0682 |
1.7579 |
| 4.7886 |
4.4556 |
| H14 |
2.1802 |
2.8020 |
4.2338 |
1.0854 |
3.1282 |
2.0867 |
4.9045 |
3.0644 |
2.5166 |
3.1158 |
2.5791 |
4.4556 |
4.7886 |
| 1.7510 |
| H15 |
2.1802 |
2.8020 |
4.2338 |
1.0854 |
3.1282 |
2.0867 |
4.9045 |
2.5166 |
3.0644 |
2.5791 |
3.1158 |
4.7886 |
4.4556 |
1.7510 |
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Maximum atom distance is 6.9996Å
between atoms N5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.518 |
|
C1 |
C4 |
C6 |
112.028 |
|
C2 |
C1 |
C4 |
111.732 |
|
C4 |
C6 |
N5 |
179.417 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
109.455 |
|
C1 |
C2 |
H11 |
109.455 |
|
C1 |
C4 |
H14 |
110.960 |
|
C1 |
C4 |
H15 |
110.960 |
|
C2 |
C1 |
H8 |
109.977 |
|
C2 |
C1 |
H9 |
109.977 |
|
C2 |
C3 |
H7 |
111.026 |
|
C2 |
C3 |
H12 |
111.149 |
|
C2 |
C3 |
H13 |
111.149 |
|
C3 |
C2 |
H10 |
109.377 |
|
C3 |
C2 |
H11 |
109.377 |
|
C4 |
C1 |
H8 |
109.096 |
|
C4 |
C1 |
H9 |
109.096 |
|
C6 |
C4 |
H14 |
107.581 |
|
C6 |
C4 |
H15 |
107.581 |
|
H7 |
C3 |
H12 |
107.776 |
|
H7 |
C3 |
H13 |
107.776 |
|
H8 |
C1 |
H9 |
106.831 |
|
H10 |
C2 |
H11 |
106.477 |
|
H12 |
C3 |
H13 |
107.807 |
|
H14 |
C4 |
H15 |
107.531 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.