|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C2H5CN (ethyl cyanide)
1A' Cs
1910171554
InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3 INChIKey=FVSKHRXBFJPNKK-UHFFFAOYSA-N
HF/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.5252 |
0.5748 |
0.0000 |
|
-1.5605 |
0.4704 |
0.0000 |
| C2 |
0.0000 |
0.8254 |
0.0000 |
|
-0.5016 |
-0.6555 |
0.0000 |
| C3 |
-0.7772 |
-0.4490 |
0.0000 |
|
0.8901 |
-0.1158 |
0.0000 |
| N4 |
-1.3721 |
-1.4382 |
0.0000 |
|
1.9637 |
0.3082 |
0.0000 |
| H5 |
2.0493 |
1.5259 |
0.0000 |
|
-2.5548 |
0.0336 |
0.0000 |
| H6 |
1.8202 |
0.0149 |
0.8821 |
|
-1.4546 |
1.0944 |
0.8821 |
| H7 |
1.8202 |
0.0149 |
-0.8821 |
|
-1.4546 |
1.0944 |
-0.8821 |
| H8 |
-0.2862 |
1.4021 |
0.8804 |
|
-0.6248 |
-1.2874 |
0.8804 |
| H9 |
-0.2862 |
1.4021 |
-0.8804 |
|
-0.6248 |
-1.2874 |
-0.8804 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5456 |
2.5198 |
3.5280 |
1.0859 |
1.0857 |
1.0857 |
2.1773 |
2.1773 |
| C2 |
1.5456 |
|
1.4927 |
2.6470 |
2.1657 |
2.1791 |
2.1791 |
1.0907 |
1.0907 |
| C3 |
2.5198 |
1.4927 |
|
1.1543 |
3.4481 |
2.7821 |
2.7821 |
2.1078 |
2.1078 |
| N4 |
3.5280 |
2.6470 |
1.1543 |
| 4.5268 |
3.6167 |
3.6167 |
3.1657 |
3.1657 |
| H5 |
1.0859 |
2.1657 |
3.4481 |
4.5268 |
| 1.7646 |
1.7646 |
2.4990 |
2.4990 |
| H6 |
1.0857 |
2.1791 |
2.7821 |
3.6167 |
1.7646 |
| 1.7643 |
2.5222 |
3.0770 |
| H7 |
1.0857 |
2.1791 |
2.7821 |
3.6167 |
1.7646 |
1.7643 |
| 3.0770 |
2.5222 |
| H8 |
2.1773 |
1.0907 |
2.1078 |
3.1657 |
2.4990 |
2.5222 |
3.0770 |
| 1.7609 |
| H9 |
2.1773 |
1.0907 |
2.1078 |
3.1657 |
2.4990 |
3.0770 |
2.5222 |
1.7609 |
|
Maximum atom distance is 4.5268Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.049 |
|
C2 |
C3 |
N4 |
179.644 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
110.158 |
|
C1 |
C2 |
H9 |
110.158 |
|
C2 |
C1 |
H5 |
109.528 |
|
C2 |
C1 |
H6 |
110.598 |
|
C2 |
C1 |
H7 |
110.598 |
|
C3 |
C2 |
H8 |
108.349 |
|
C3 |
C2 |
H9 |
108.349 |
|
H5 |
C1 |
H6 |
108.696 |
|
H5 |
C1 |
H7 |
108.696 |
|
H6 |
C1 |
H7 |
108.678 |
|
H8 |
C2 |
H9 |
107.650 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.