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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
CISD/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.5093 |
0.5669 |
0.0000 |
|
1.5401 |
-0.4772 |
0.0000 |
| C2 |
0.0000 |
0.8160 |
0.0000 |
|
0.5002 |
0.6447 |
0.0000 |
| C3 |
-0.7675 |
-0.4367 |
0.0000 |
|
-0.8741 |
0.1254 |
0.0000 |
| N4 |
-1.3597 |
-1.4270 |
0.0000 |
|
-1.9491 |
-0.2941 |
0.0000 |
| H5 |
2.0399 |
1.5179 |
0.0000 |
|
2.5422 |
-0.0511 |
0.0000 |
| H6 |
1.8098 |
0.0050 |
0.8823 |
|
1.4330 |
-1.1054 |
0.8823 |
| H7 |
1.8098 |
0.0050 |
-0.8823 |
|
1.4330 |
-1.1054 |
-0.8823 |
| H8 |
-0.2962 |
1.3920 |
0.8766 |
|
0.6192 |
1.2814 |
0.8766 |
| H9 |
-0.2962 |
1.3920 |
-0.8766 |
|
0.6192 |
1.2814 |
-0.8766 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5298 |
2.4883 |
3.4939 |
1.0890 |
1.0884 |
1.0884 |
2.1701 |
2.1701 |
| C2 |
1.5298 |
|
1.4692 |
2.6230 |
2.1573 |
2.1706 |
2.1706 |
1.0900 |
1.0900 |
| C3 |
2.4883 |
1.4692 |
|
1.1539 |
3.4209 |
2.7598 |
2.7598 |
2.0821 |
2.0821 |
| N4 |
3.4939 |
2.6230 |
1.1539 |
| 4.4978 |
3.5882 |
3.5882 |
3.1379 |
3.1379 |
| H5 |
1.0890 |
2.1573 |
3.4209 |
4.4978 |
| 1.7665 |
1.7665 |
2.4983 |
2.4983 |
| H6 |
1.0884 |
2.1706 |
2.7598 |
3.5882 |
1.7665 |
| 1.7646 |
2.5218 |
3.0746 |
| H7 |
1.0884 |
2.1706 |
2.7598 |
3.5882 |
1.7665 |
1.7646 |
| 3.0746 |
2.5218 |
| H8 |
2.1701 |
1.0900 |
2.0821 |
3.1379 |
2.4983 |
2.5218 |
3.0746 |
| 1.7533 |
| H9 |
2.1701 |
1.0900 |
2.0821 |
3.1379 |
2.4983 |
3.0746 |
2.5218 |
1.7533 |
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Maximum atom distance is 4.4978Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.124 |
|
C2 |
C3 |
N4 |
179.384 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
110.743 |
|
C1 |
C2 |
H9 |
110.743 |
|
C2 |
C1 |
H5 |
109.787 |
|
C2 |
C1 |
H6 |
110.883 |
|
C2 |
C1 |
H7 |
110.883 |
|
C3 |
C2 |
H8 |
107.977 |
|
C3 |
C2 |
H9 |
107.977 |
|
H5 |
C1 |
H6 |
108.447 |
|
H5 |
C1 |
H7 |
108.447 |
|
H6 |
C1 |
H7 |
108.320 |
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H8 |
C2 |
H9 |
107.084 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.