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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for (ethyl cyanide)
1A' Cs
1910171554
InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3 INChIKey=FVSKHRXBFJPNKK-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 |
1.5178 |
0.5654 |
0.0000 |
|
-1.5471 |
0.4794 |
0.0000 |
| C2 |
0.0000 |
0.8206 |
0.0000 |
|
-0.5012 |
-0.6497 |
0.0000 |
| C3 |
-0.7759 |
-0.4457 |
0.0000 |
|
0.8866 |
-0.1211 |
0.0000 |
| N4 |
-1.3621 |
-1.4208 |
0.0000 |
|
1.9463 |
0.2929 |
0.0000 |
| H5 |
2.0441 |
1.5151 |
0.0000 |
|
-2.5440 |
0.0490 |
0.0000 |
| H6 |
1.8175 |
0.0061 |
0.8800 |
|
-1.4428 |
1.1053 |
0.8800 |
| H7 |
1.8175 |
0.0061 |
-0.8800 |
|
-1.4428 |
1.1053 |
-0.8800 |
| H8 |
-0.2979 |
1.3880 |
0.8752 |
|
-0.6120 |
-1.2810 |
0.8752 |
| H9 |
-0.2979 |
1.3880 |
-0.8752 |
|
-0.6120 |
-1.2810 |
-0.8752 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5391 |
2.5067 |
3.4984 |
1.0858 |
1.0849 |
1.0849 |
2.1770 |
2.1770 |
| C2 |
1.5391 |
|
1.4851 |
2.6228 |
2.1589 |
2.1774 |
2.1774 |
1.0847 |
1.0847 |
| C3 |
2.5067 |
1.4851 |
|
1.1378 |
3.4347 |
2.7756 |
2.7756 |
2.0873 |
2.0873 |
| N4 |
3.4984 |
2.6228 |
1.1378 |
| 4.4969 |
3.5945 |
3.5945 |
3.1286 |
3.1286 |
| H5 |
1.0858 |
2.1589 |
3.4347 |
4.4969 |
| 1.7615 |
1.7615 |
2.5034 |
2.5034 |
| H6 |
1.0849 |
2.1774 |
2.7756 |
3.5945 |
1.7615 |
| 1.7600 |
2.5268 |
3.0765 |
| H7 |
1.0849 |
2.1774 |
2.7756 |
3.5945 |
1.7615 |
1.7600 |
| 3.0765 |
2.5268 |
| H8 |
2.1770 |
1.0847 |
2.0873 |
3.1286 |
2.5034 |
2.5268 |
3.0765 |
| 1.7503 |
| H9 |
2.1770 |
1.0847 |
2.0873 |
3.1286 |
2.5034 |
3.0765 |
2.5268 |
1.7503 |
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Maximum atom distance is 4.4969Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.954 |
|
C2 |
C3 |
N4 |
179.516 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
110.950 |
|
C1 |
C2 |
H9 |
110.950 |
|
C2 |
C1 |
H5 |
109.453 |
|
C2 |
C1 |
H6 |
110.972 |
|
C2 |
C1 |
H7 |
110.972 |
|
C3 |
C2 |
H8 |
107.611 |
|
C3 |
C2 |
H9 |
107.611 |
|
H5 |
C1 |
H6 |
108.481 |
|
H5 |
C1 |
H7 |
108.481 |
|
H6 |
C1 |
H7 |
108.410 |
|
H8 |
C2 |
H9 |
107.570 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.