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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
MP2/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4017 |
0.0000 |
|
0.3070 |
0.2591 |
0.0000 |
| C2 |
1.4152 |
0.9705 |
0.0000 |
|
-0.1711 |
1.7075 |
0.0000 |
| C3 |
1.4166 |
2.4964 |
0.0000 |
|
0.9941 |
2.6927 |
0.0000 |
| C4 |
0.0071 |
-1.1321 |
0.0000 |
|
-0.8698 |
-0.7247 |
0.0000 |
| N5 |
-2.4423 |
-2.0982 |
0.0000 |
|
-0.0282 |
-3.2197 |
0.0000 |
| C6 |
-1.3449 |
-1.6823 |
0.0000 |
|
-0.4182 |
-2.1128 |
0.0000 |
| H7 |
2.4327 |
2.8927 |
0.0000 |
|
0.6416 |
3.7248 |
0.0000 |
| H8 |
-0.5466 |
0.7577 |
0.8776 |
|
0.9316 |
0.0710 |
0.8776 |
| H9 |
-0.5466 |
0.7577 |
-0.8776 |
|
0.9316 |
0.0710 |
-0.8776 |
| H10 |
1.9546 |
0.5993 |
0.8769 |
|
-0.8027 |
1.8803 |
0.8769 |
| H11 |
1.9546 |
0.5993 |
-0.8769 |
|
-0.8027 |
1.8803 |
-0.8769 |
| H12 |
0.9046 |
2.8862 |
-0.8818 |
|
1.6222 |
2.5529 |
-0.8818 |
| H13 |
0.9046 |
2.8862 |
0.8818 |
|
1.6222 |
2.5529 |
0.8818 |
| H14 |
0.5370 |
-1.5084 |
-0.8790 |
|
-1.4991 |
-0.5625 |
-0.8790 |
| H15 |
0.5370 |
-1.5084 |
0.8790 |
|
-1.4991 |
-0.5625 |
0.8790 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
N5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.5252 |
2.5287 |
1.5339 |
3.4949 |
2.4803 |
3.4818 |
1.0935 |
1.0935 |
2.1514 |
2.1514 |
2.7873 |
2.7873 |
2.1702 |
2.1702 |
| C2 |
1.5252 |
|
1.5259 |
2.5306 |
4.9292 |
3.8283 |
2.1749 |
2.1597 |
2.1597 |
1.0944 |
1.0944 |
2.1698 |
2.1698 |
2.7729 |
2.7729 |
| C3 |
2.5287 |
1.5259 |
| 3.8926 |
6.0001 |
5.0087 |
1.0907 |
2.7654 |
2.7654 |
2.1581 |
2.1581 |
1.0916 |
1.0916 |
4.1934 |
4.1934 |
| C4 |
1.5339 |
2.5306 |
3.8926 |
| 2.6331 |
1.4597 |
4.6992 |
2.1560 |
2.1560 |
2.7495 |
2.7495 |
4.2107 |
4.2107 |
1.0932 |
1.0932 |
| N5 |
3.4949 |
4.9292 |
6.0001 |
2.6331 |
|
1.1736 |
6.9767 |
3.5383 |
3.5383 |
5.2325 |
5.2325 |
6.0683 |
6.0683 |
3.1618 |
3.1618 |
| C6 |
2.4803 |
3.8283 |
5.0087 |
1.4597 |
1.1736 |
| 5.9330 |
2.7131 |
2.7131 |
4.1063 |
4.1063 |
5.1681 |
5.1681 |
2.0844 |
2.0844 |
| H7 |
3.4818 |
2.1749 |
1.0907 |
4.6992 |
6.9767 |
5.9330 |
| 3.7689 |
3.7689 |
2.5014 |
2.5014 |
1.7643 |
1.7643 |
4.8720 |
4.8720 |
| H8 |
1.0935 |
2.1597 |
2.7654 |
2.1560 |
3.5383 |
2.7131 |
3.7689 |
| 1.7551 |
2.5063 |
3.0594 |
3.1196 |
2.5762 |
3.0652 |
2.5119 |
| H9 |
1.0935 |
2.1597 |
2.7654 |
2.1560 |
3.5383 |
2.7131 |
3.7689 |
1.7551 |
| 3.0594 |
2.5063 |
2.5762 |
3.1196 |
2.5119 |
3.0652 |
| H10 |
2.1514 |
1.0944 |
2.1581 |
2.7495 |
5.2325 |
4.1063 |
2.5014 |
2.5063 |
3.0594 |
| 1.7539 |
3.0701 |
2.5164 |
3.0880 |
2.5401 |
| H11 |
2.1514 |
1.0944 |
2.1581 |
2.7495 |
5.2325 |
4.1063 |
2.5014 |
3.0594 |
2.5063 |
1.7539 |
| 2.5164 |
3.0701 |
2.5401 |
3.0880 |
| H12 |
2.7873 |
2.1698 |
1.0916 |
4.2107 |
6.0683 |
5.1681 |
1.7643 |
3.1196 |
2.5762 |
3.0701 |
2.5164 |
| 1.7636 |
4.4100 |
4.7486 |
| H13 |
2.7873 |
2.1698 |
1.0916 |
4.2107 |
6.0683 |
5.1681 |
1.7643 |
2.5762 |
3.1196 |
2.5164 |
3.0701 |
1.7636 |
| 4.7486 |
4.4100 |
| H14 |
2.1702 |
2.7729 |
4.1934 |
1.0932 |
3.1618 |
2.0844 |
4.8720 |
3.0652 |
2.5119 |
3.0880 |
2.5401 |
4.4100 |
4.7486 |
| 1.7581 |
| H15 |
2.1702 |
2.7729 |
4.1934 |
1.0932 |
3.1618 |
2.0844 |
4.8720 |
2.5119 |
3.0652 |
2.5401 |
3.0880 |
4.7486 |
4.4100 |
1.7581 |
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Maximum atom distance is 6.9767Å
between atoms N5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.951 |
|
C1 |
C4 |
C6 |
111.877 |
|
C2 |
C1 |
C4 |
111.631 |
|
C4 |
C6 |
N5 |
178.612 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
109.321 |
|
C1 |
C2 |
H11 |
109.321 |
|
C1 |
C4 |
H14 |
110.272 |
|
C1 |
C4 |
H15 |
110.272 |
|
C2 |
C1 |
H8 |
110.025 |
|
C2 |
C1 |
H9 |
110.025 |
|
C2 |
C3 |
H7 |
111.358 |
|
C2 |
C3 |
H12 |
110.898 |
|
C2 |
C3 |
H13 |
110.898 |
|
C3 |
C2 |
H10 |
109.798 |
|
C3 |
C2 |
H11 |
109.798 |
|
C4 |
C1 |
H8 |
109.140 |
|
C4 |
C1 |
H9 |
109.140 |
|
C6 |
C4 |
H14 |
108.616 |
|
C6 |
C4 |
H15 |
108.616 |
|
H7 |
C3 |
H12 |
107.889 |
|
H7 |
C3 |
H13 |
107.889 |
|
H8 |
C1 |
H9 |
106.750 |
|
H10 |
C2 |
H11 |
106.499 |
|
H12 |
C3 |
H13 |
107.760 |
|
H14 |
C4 |
H15 |
107.043 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.