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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 C2H5CN (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 |
1.5240 |
0.5702 |
0.0000 |
|
-1.5530 |
0.4856 |
0.0000 |
| C2 |
0.0000 |
0.8207 |
0.0000 |
|
-0.5039 |
-0.6478 |
0.0000 |
| C3 |
-0.7757 |
-0.4426 |
0.0000 |
|
0.8840 |
-0.1269 |
0.0000 |
| N4 |
-1.3729 |
-1.4317 |
0.0000 |
|
1.9627 |
0.2871 |
0.0000 |
| H5 |
2.0479 |
1.5207 |
0.0000 |
|
-2.5501 |
0.0571 |
0.0000 |
| H6 |
1.8267 |
0.0119 |
0.8793 |
|
-1.4491 |
1.1122 |
0.8793 |
| H7 |
1.8267 |
0.0119 |
-0.8793 |
|
-1.4491 |
1.1122 |
-0.8793 |
| H8 |
-0.2905 |
1.3939 |
0.8737 |
|
-0.6266 |
-1.2785 |
0.8737 |
| H9 |
-0.2905 |
1.3939 |
-0.8737 |
|
-0.6266 |
-1.2785 |
-0.8737 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5444 |
2.5128 |
3.5213 |
1.0853 |
1.0847 |
1.0847 |
2.1758 |
2.1758 |
| C2 |
1.5444 |
|
1.4824 |
2.6378 |
2.1642 |
2.1826 |
2.1826 |
1.0846 |
1.0846 |
| C3 |
2.5128 |
1.4824 |
|
1.1554 |
3.4391 |
2.7842 |
2.7842 |
2.0908 |
2.0908 |
| N4 |
3.5213 |
2.6378 |
1.1554 |
| 4.5187 |
3.6186 |
3.6186 |
3.1494 |
3.1494 |
| H5 |
1.0853 |
2.1642 |
3.4391 |
4.5187 |
| 1.7603 |
1.7603 |
2.4995 |
2.4995 |
| H6 |
1.0847 |
2.1826 |
2.7842 |
3.6186 |
1.7603 |
| 1.7585 |
2.5283 |
3.0765 |
| H7 |
1.0847 |
2.1826 |
2.7842 |
3.6186 |
1.7603 |
1.7585 |
| 3.0765 |
2.5283 |
| H8 |
2.1758 |
1.0846 |
2.0908 |
3.1494 |
2.4995 |
2.5283 |
3.0765 |
| 1.7475 |
| H9 |
2.1758 |
1.0846 |
2.0908 |
3.1494 |
2.4995 |
3.0765 |
2.5283 |
1.7475 |
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Maximum atom distance is 4.5187Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.218 |
|
C2 |
C3 |
N4 |
179.574 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
110.486 |
|
C1 |
C2 |
H9 |
110.486 |
|
C2 |
C1 |
H5 |
109.533 |
|
C2 |
C1 |
H6 |
111.029 |
|
C2 |
C1 |
H7 |
111.029 |
|
C3 |
C2 |
H8 |
108.073 |
|
C3 |
C2 |
H9 |
108.073 |
|
H5 |
C1 |
H6 |
108.427 |
|
H5 |
C1 |
H7 |
108.427 |
|
H6 |
C1 |
H7 |
108.316 |
|
H8 |
C2 |
H9 |
107.336 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.