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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
wB97X-D/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.5093 |
0.5613 |
0.0000 |
|
1.5390 |
-0.4740 |
0.0000 |
| C2 |
0.0000 |
0.8095 |
0.0000 |
|
0.4930 |
0.6421 |
0.0000 |
| C3 |
-0.7682 |
-0.4327 |
0.0000 |
|
-0.8729 |
0.1246 |
0.0000 |
| N4 |
-1.3590 |
-1.4159 |
0.0000 |
|
-1.9402 |
-0.2953 |
0.0000 |
| H5 |
2.0390 |
1.5127 |
0.0000 |
|
2.5385 |
-0.0421 |
0.0000 |
| H6 |
1.8101 |
-0.0012 |
0.8822 |
|
1.4350 |
-1.1034 |
0.8822 |
| H7 |
1.8101 |
-0.0012 |
-0.8822 |
|
1.4350 |
-1.1034 |
-0.8822 |
| H8 |
-0.2963 |
1.3864 |
0.8771 |
|
0.6093 |
1.2801 |
0.8771 |
| H9 |
-0.2963 |
1.3864 |
-0.8771 |
|
0.6093 |
1.2801 |
-0.8771 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5296 |
2.4850 |
3.4838 |
1.0889 |
1.0886 |
1.0886 |
2.1703 |
2.1703 |
| C2 |
1.5296 |
|
1.4606 |
2.6076 |
2.1569 |
2.1707 |
2.1707 |
1.0908 |
1.0908 |
| C3 |
2.4850 |
1.4606 |
|
1.1470 |
3.4155 |
2.7591 |
2.7591 |
2.0739 |
2.0739 |
| N4 |
3.4838 |
2.6076 |
1.1470 |
| 4.4859 |
3.5810 |
3.5810 |
3.1227 |
3.1227 |
| H5 |
1.0889 |
2.1569 |
3.4155 |
4.4859 |
| 1.7670 |
1.7670 |
2.4978 |
2.4978 |
| H6 |
1.0886 |
2.1707 |
2.7591 |
3.5810 |
1.7670 |
| 1.7643 |
2.5224 |
3.0753 |
| H7 |
1.0886 |
2.1707 |
2.7591 |
3.5810 |
1.7670 |
1.7643 |
| 3.0753 |
2.5224 |
| H8 |
2.1703 |
1.0908 |
2.0739 |
3.1227 |
2.4978 |
2.5224 |
3.0753 |
| 1.7541 |
| H9 |
2.1703 |
1.0908 |
2.0739 |
3.1227 |
2.4978 |
3.0753 |
2.5224 |
1.7541 |
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Maximum atom distance is 4.4859Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.394 |
|
C2 |
C3 |
N4 |
179.269 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
110.724 |
|
C1 |
C2 |
H9 |
110.724 |
|
C2 |
C1 |
H5 |
109.771 |
|
C2 |
C1 |
H6 |
110.887 |
|
C2 |
C1 |
H7 |
110.887 |
|
C3 |
C2 |
H8 |
107.872 |
|
C3 |
C2 |
H9 |
107.872 |
|
H5 |
C1 |
H6 |
108.482 |
|
H5 |
C1 |
H7 |
108.482 |
|
H6 |
C1 |
H7 |
108.258 |
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H8 |
C2 |
H9 |
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.