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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 (ethyl cyanide)
1A' Cs
1910171554
InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3 INChIKey=FVSKHRXBFJPNKK-UHFFFAOYSA-N
MP2/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.5341 |
0.5606 |
0.0000 |
|
1.5582 |
-0.4893 |
0.0000 |
| C2 |
0.0000 |
0.8288 |
0.0000 |
|
0.5046 |
0.6575 |
0.0000 |
| C3 |
-0.7749 |
-0.4264 |
0.0000 |
|
-0.8744 |
0.1335 |
0.0000 |
| N4 |
-1.3881 |
-1.4437 |
0.0000 |
|
-1.9802 |
-0.3001 |
0.0000 |
| H5 |
2.0718 |
1.5137 |
0.0000 |
|
2.5651 |
-0.0606 |
0.0000 |
| H6 |
1.8200 |
-0.0074 |
0.8894 |
|
1.4393 |
-1.1140 |
0.8894 |
| H7 |
1.8200 |
-0.0074 |
-0.8894 |
|
1.4393 |
-1.1140 |
-0.8894 |
| H8 |
-0.2751 |
1.4147 |
0.8848 |
|
0.6431 |
1.2897 |
0.8848 |
| H9 |
-0.2751 |
1.4147 |
-0.8848 |
|
0.6431 |
1.2897 |
-0.8848 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5573 |
2.5111 |
3.5435 |
1.0944 |
1.0934 |
1.0934 |
2.1875 |
2.1875 |
| C2 |
1.5573 |
|
1.4752 |
2.6629 |
2.1821 |
2.1915 |
2.1915 |
1.0963 |
1.0963 |
| C3 |
2.5111 |
1.4752 |
|
1.1878 |
3.4450 |
2.7749 |
2.7749 |
2.1030 |
2.1030 |
| N4 |
3.5435 |
2.6629 |
1.1878 |
| 4.5516 |
3.6257 |
3.6257 |
3.1925 |
3.1925 |
| H5 |
1.0944 |
2.1821 |
3.4450 |
4.5516 |
| 1.7800 |
1.7800 |
2.5101 |
2.5101 |
| H6 |
1.0934 |
2.1915 |
2.7749 |
3.6257 |
1.7800 |
| 1.7789 |
2.5321 |
3.0919 |
| H7 |
1.0934 |
2.1915 |
2.7749 |
3.6257 |
1.7800 |
1.7789 |
| 3.0919 |
2.5321 |
| H8 |
2.1875 |
1.0963 |
2.1030 |
3.1925 |
2.5101 |
2.5321 |
3.0919 |
| 1.7697 |
| H9 |
2.1875 |
1.0963 |
2.1030 |
3.1925 |
2.5101 |
3.0919 |
2.5321 |
1.7697 |
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Maximum atom distance is 4.5516Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.769 |
|
C2 |
C3 |
N4 |
179.395 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
109.828 |
|
C1 |
C2 |
H9 |
109.828 |
|
C2 |
C1 |
H5 |
109.513 |
|
C2 |
C1 |
H6 |
110.310 |
|
C2 |
C1 |
H7 |
110.310 |
|
C3 |
C2 |
H8 |
108.841 |
|
C3 |
C2 |
H9 |
108.841 |
|
H5 |
C1 |
H6 |
108.901 |
|
H5 |
C1 |
H7 |
108.901 |
|
H6 |
C1 |
H7 |
108.874 |
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H8 |
C2 |
H9 |
107.634 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.