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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
TPSSh/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.5420 |
0.5898 |
0.0000 |
|
-1.5823 |
0.4711 |
0.0000 |
| C2 |
0.0000 |
0.8374 |
0.0000 |
|
-0.5099 |
-0.6643 |
0.0000 |
| C3 |
-0.7795 |
-0.4464 |
0.0000 |
|
0.8901 |
-0.1205 |
0.0000 |
| N4 |
-1.3919 |
-1.4768 |
0.0000 |
|
2.0034 |
0.3239 |
0.0000 |
| H5 |
2.0661 |
1.5591 |
0.0000 |
|
-2.5882 |
0.0213 |
0.0000 |
| H6 |
1.8416 |
0.0233 |
0.8957 |
|
-1.4750 |
1.1029 |
0.8957 |
| H7 |
1.8416 |
0.0233 |
-0.8957 |
|
-1.4750 |
1.1029 |
-0.8957 |
| H8 |
-0.2906 |
1.4236 |
0.8945 |
|
-0.6363 |
-1.3062 |
0.8945 |
| H9 |
-0.2906 |
1.4236 |
-0.8945 |
|
-0.6363 |
-1.3062 |
-0.8945 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5618 |
2.5423 |
3.5887 |
1.1019 |
1.1013 |
1.1013 |
2.2031 |
2.2031 |
| C2 |
1.5618 |
|
1.5020 |
2.7006 |
2.1885 |
2.2037 |
2.2037 |
1.1082 |
1.1082 |
| C3 |
2.5423 |
1.5020 |
|
1.1987 |
3.4813 |
2.8094 |
2.8094 |
2.1298 |
2.1298 |
| N4 |
3.5887 |
2.7006 |
1.1987 |
| 4.6016 |
3.6753 |
3.6753 |
3.2289 |
3.2289 |
| H5 |
1.1019 |
2.1885 |
3.4813 |
4.6016 |
| 1.7920 |
1.7920 |
2.5243 |
2.5243 |
| H6 |
1.1013 |
2.2037 |
2.8094 |
3.6753 |
1.7920 |
| 1.7913 |
2.5509 |
3.1164 |
| H7 |
1.1013 |
2.2037 |
2.8094 |
3.6753 |
1.7920 |
1.7913 |
| 3.1164 |
2.5509 |
| H8 |
2.2031 |
1.1082 |
2.1298 |
3.2289 |
2.5243 |
2.5509 |
3.1164 |
| 1.7890 |
| H9 |
2.2031 |
1.1082 |
2.1298 |
3.2289 |
2.5243 |
3.1164 |
2.5509 |
1.7890 |
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Maximum atom distance is 4.6016Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.140 |
|
C2 |
C3 |
N4 |
179.463 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
110.044 |
|
C1 |
C2 |
H9 |
110.044 |
|
C2 |
C1 |
H5 |
109.277 |
|
C2 |
C1 |
H6 |
110.495 |
|
C2 |
C1 |
H7 |
110.495 |
|
C3 |
C2 |
H8 |
108.424 |
|
C3 |
C2 |
H9 |
108.424 |
|
H5 |
C1 |
H6 |
108.851 |
|
H5 |
C1 |
H7 |
108.851 |
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H6 |
C1 |
H7 |
108.834 |
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H8 |
C2 |
H9 |
107.636 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.