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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
MP2/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.5445 |
0.6051 |
0.0000 |
|
1.5825 |
-0.4972 |
0.0000 |
| C2 |
0.0000 |
0.8497 |
0.0000 |
|
0.5328 |
0.6619 |
0.0000 |
| C3 |
-0.7779 |
-0.4498 |
0.0000 |
|
-0.8881 |
0.1374 |
0.0000 |
| N4 |
-1.3978 |
-1.5071 |
0.0000 |
|
-2.0339 |
-0.2974 |
0.0000 |
| H5 |
2.0731 |
1.5737 |
0.0000 |
|
2.6016 |
-0.0742 |
0.0000 |
| H6 |
1.8485 |
0.0378 |
0.8959 |
|
1.4636 |
-1.1297 |
0.8959 |
| H7 |
1.8485 |
0.0378 |
-0.8959 |
|
1.4636 |
-1.1297 |
-0.8959 |
| H8 |
-0.2924 |
1.4353 |
0.8946 |
|
0.6723 |
1.3014 |
0.8946 |
| H9 |
-0.2924 |
1.4353 |
-0.8946 |
|
0.6723 |
1.3014 |
-0.8946 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5638 |
2.5508 |
3.6219 |
1.1034 |
1.1031 |
1.1031 |
2.2054 |
2.2054 |
| C2 |
1.5638 |
|
1.5146 |
2.7402 |
2.1958 |
2.2088 |
2.2088 |
1.1085 |
1.1085 |
| C3 |
2.5508 |
1.5146 |
|
1.2256 |
3.4961 |
2.8175 |
2.8175 |
2.1424 |
2.1424 |
| N4 |
3.6219 |
2.7402 |
1.2256 |
| 4.6409 |
3.7051 |
3.7051 |
3.2681 |
3.2681 |
| H5 |
1.1034 |
2.1958 |
3.4961 |
4.6409 |
| 1.7922 |
1.7922 |
2.5327 |
2.5327 |
| H6 |
1.1031 |
2.2088 |
2.8175 |
3.7051 |
1.7922 |
| 1.7918 |
2.5566 |
3.1213 |
| H7 |
1.1031 |
2.2088 |
2.8175 |
3.7051 |
1.7922 |
1.7918 |
| 3.1213 |
2.5566 |
| H8 |
2.2054 |
1.1085 |
2.1424 |
3.2681 |
2.5327 |
2.5566 |
3.1213 |
| 1.7893 |
| H9 |
2.2054 |
1.1085 |
2.1424 |
3.2681 |
2.5327 |
3.1213 |
2.5566 |
1.7893 |
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Maximum atom distance is 4.6409Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.904 |
|
C2 |
C3 |
N4 |
179.477 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
110.069 |
|
C1 |
C2 |
H9 |
110.069 |
|
C2 |
C1 |
H5 |
109.620 |
|
C2 |
C1 |
H6 |
110.650 |
|
C2 |
C1 |
H7 |
110.650 |
|
C3 |
C2 |
H8 |
108.529 |
|
C3 |
C2 |
H9 |
108.529 |
|
H5 |
C1 |
H6 |
108.628 |
|
H5 |
C1 |
H7 |
108.628 |
|
H6 |
C1 |
H7 |
108.612 |
|
H8 |
C2 |
H9 |
107.622 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.