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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
G4
This model chemistry uses a geometry from
B3LYP/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4077 |
0.0000 |
|
0.3125 |
0.2618 |
0.0000 |
| C2 |
1.4281 |
0.9627 |
0.0000 |
|
-0.1793 |
1.7129 |
0.0000 |
| C3 |
1.4662 |
2.4931 |
0.0000 |
|
0.9692 |
2.7251 |
0.0000 |
| C4 |
-0.0237 |
-1.1334 |
0.0000 |
|
-0.8535 |
-0.7461 |
0.0000 |
| N5 |
-2.4593 |
-2.0924 |
0.0000 |
|
-0.0242 |
-3.2289 |
0.0000 |
| C6 |
-1.3807 |
-1.6775 |
0.0000 |
|
-0.3990 |
-2.1357 |
0.0000 |
| H7 |
2.4958 |
2.8631 |
0.0000 |
|
0.5915 |
3.7519 |
0.0000 |
| H8 |
-0.5445 |
0.7737 |
0.8780 |
|
0.9428 |
0.0796 |
0.8780 |
| H9 |
-0.5445 |
0.7737 |
-0.8780 |
|
0.9428 |
0.0796 |
-0.8780 |
| H10 |
1.9658 |
0.5805 |
0.8778 |
|
-0.8176 |
1.8796 |
0.8778 |
| H11 |
1.9658 |
0.5805 |
-0.8778 |
|
-0.8176 |
1.8796 |
-0.8778 |
| H12 |
0.9642 |
2.9010 |
-0.8840 |
|
1.6043 |
2.6023 |
-0.8840 |
| H13 |
0.9642 |
2.9010 |
0.8840 |
|
1.6043 |
2.6023 |
0.8840 |
| H14 |
0.5044 |
-1.5212 |
-0.8792 |
|
-1.4899 |
-0.5904 |
-0.8792 |
| H15 |
0.5044 |
-1.5212 |
0.8792 |
|
-1.4899 |
-0.5904 |
0.8792 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
N5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.5321 |
2.5493 |
1.5413 |
3.5069 |
2.5009 |
3.5012 |
1.0961 |
1.0961 |
2.1598 |
2.1598 |
2.8157 |
2.8157 |
2.1789 |
2.1789 |
| C2 |
1.5321 |
|
1.5309 |
2.5497 |
4.9442 |
3.8548 |
2.1798 |
2.1674 |
2.1674 |
1.0980 |
1.0980 |
2.1804 |
2.1804 |
2.7921 |
2.7921 |
| C3 |
2.5493 |
1.5309 |
| 3.9207 |
6.0363 |
5.0497 |
1.0941 |
2.7875 |
2.7875 |
2.1629 |
2.1629 |
1.0954 |
1.0954 |
4.2205 |
4.2205 |
| C4 |
1.5413 |
2.5497 |
3.9207 |
| 2.6176 |
1.4620 |
4.7244 |
2.1632 |
2.1632 |
2.7688 |
2.7688 |
4.2466 |
4.2466 |
1.0964 |
1.0964 |
| N5 |
3.5069 |
4.9442 |
6.0363 |
2.6176 |
|
1.1557 |
7.0078 |
3.5569 |
3.5569 |
5.2438 |
5.2438 |
6.1185 |
6.1185 |
3.1437 |
3.1437 |
| C6 |
2.5009 |
3.8548 |
5.0497 |
1.4620 |
1.1557 |
| 5.9703 |
2.7347 |
2.7347 |
4.1314 |
4.1314 |
5.2195 |
5.2195 |
2.0858 |
2.0858 |
| H7 |
3.5012 |
2.1798 |
1.0941 |
4.7244 |
7.0078 |
5.9703 |
| 3.7921 |
3.7921 |
2.5022 |
2.5022 |
1.7689 |
1.7689 |
4.8949 |
4.8949 |
| H8 |
1.0961 |
2.1674 |
2.7875 |
2.1632 |
3.5569 |
2.7347 |
3.7921 |
| 1.7559 |
2.5178 |
3.0695 |
3.1474 |
2.6080 |
3.0748 |
2.5233 |
| H9 |
1.0961 |
2.1674 |
2.7875 |
2.1632 |
3.5569 |
2.7347 |
3.7921 |
1.7559 |
| 3.0695 |
2.5178 |
2.6080 |
3.1474 |
2.5233 |
3.0748 |
| H10 |
2.1598 |
1.0980 |
2.1629 |
2.7688 |
5.2438 |
4.1314 |
2.5022 |
2.5178 |
3.0695 |
| 1.7555 |
3.0809 |
2.5275 |
3.1048 |
2.5599 |
| H11 |
2.1598 |
1.0980 |
2.1629 |
2.7688 |
5.2438 |
4.1314 |
2.5022 |
3.0695 |
2.5178 |
1.7555 |
| 2.5275 |
3.0809 |
2.5599 |
3.1048 |
| H12 |
2.8157 |
2.1804 |
1.0954 |
4.2466 |
6.1185 |
5.2195 |
1.7689 |
3.1474 |
2.6080 |
3.0809 |
2.5275 |
| 1.7680 |
4.4460 |
4.7829 |
| H13 |
2.8157 |
2.1804 |
1.0954 |
4.2466 |
6.1185 |
5.2195 |
1.7689 |
2.6080 |
3.1474 |
2.5275 |
3.0809 |
1.7680 |
| 4.7829 |
4.4460 |
| H14 |
2.1789 |
2.7921 |
4.2205 |
1.0964 |
3.1437 |
2.0858 |
4.8949 |
3.0748 |
2.5233 |
3.1048 |
2.5599 |
4.4460 |
4.7829 |
| 1.7584 |
| H15 |
2.1789 |
2.7921 |
4.2205 |
1.0964 |
3.1437 |
2.0858 |
4.8949 |
2.5233 |
3.0748 |
2.5599 |
3.1048 |
4.7829 |
4.4460 |
1.7584 |
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Maximum atom distance is 7.0078Å
between atoms N5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.690 |
|
C1 |
C4 |
C6 |
112.603 |
|
C2 |
C1 |
C4 |
112.112 |
|
C4 |
C6 |
N5 |
178.853 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
109.294 |
|
C1 |
C2 |
H11 |
109.294 |
|
C1 |
C4 |
H14 |
110.390 |
|
C1 |
C4 |
H15 |
110.390 |
|
C2 |
C1 |
H8 |
109.941 |
|
C2 |
C1 |
H9 |
109.941 |
|
C2 |
C3 |
H7 |
111.172 |
|
C2 |
C3 |
H12 |
111.152 |
|
C2 |
C3 |
H13 |
111.152 |
|
C3 |
C2 |
H10 |
109.567 |
|
C3 |
C2 |
H11 |
109.567 |
|
C4 |
C1 |
H8 |
109.069 |
|
C4 |
C1 |
H9 |
109.069 |
|
C6 |
C4 |
H14 |
108.191 |
|
C6 |
C4 |
H15 |
108.191 |
|
H7 |
C3 |
H12 |
107.774 |
|
H7 |
C3 |
H13 |
107.774 |
|
H8 |
C1 |
H9 |
106.547 |
|
H10 |
C2 |
H11 |
106.222 |
|
H12 |
C3 |
H13 |
107.650 |
|
H14 |
C4 |
H15 |
106.871 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.