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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
HF/CEP-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.5277 |
0.5726 |
0.0000 |
|
1.5584 |
-0.4828 |
0.0000 |
| C2 |
0.0000 |
0.8281 |
0.0000 |
|
0.5071 |
0.6547 |
0.0000 |
| C3 |
-0.7775 |
-0.4445 |
0.0000 |
|
-0.8868 |
0.1247 |
0.0000 |
| N4 |
-1.3760 |
-1.4406 |
0.0000 |
|
-1.9700 |
-0.2963 |
0.0000 |
| H5 |
2.0555 |
1.5248 |
0.0000 |
|
2.5588 |
-0.0532 |
0.0000 |
| H6 |
1.8289 |
0.0111 |
0.8821 |
|
1.4527 |
-1.1112 |
0.8821 |
| H7 |
1.8289 |
0.0111 |
-0.8821 |
|
1.4527 |
-1.1112 |
-0.8821 |
| H8 |
-0.2914 |
1.3998 |
0.8774 |
|
0.6267 |
1.2851 |
0.8774 |
| H9 |
-0.2914 |
1.3998 |
-0.8774 |
|
0.6267 |
1.2851 |
-0.8774 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5489 |
2.5196 |
3.5333 |
1.0887 |
1.0881 |
1.0881 |
2.1825 |
2.1825 |
| C2 |
1.5489 |
|
1.4913 |
2.6534 |
2.1704 |
2.1887 |
2.1887 |
1.0870 |
1.0870 |
| C3 |
2.5196 |
1.4913 |
|
1.1621 |
3.4502 |
2.7890 |
2.7890 |
2.0994 |
2.0994 |
| N4 |
3.5333 |
2.6534 |
1.1621 |
| 4.5353 |
3.6272 |
3.6272 |
3.1644 |
3.1644 |
| H5 |
1.0887 |
2.1704 |
3.4502 |
4.5353 |
| 1.7665 |
1.7665 |
2.5087 |
2.5087 |
| H6 |
1.0881 |
2.1887 |
2.7890 |
3.6272 |
1.7665 |
| 1.7641 |
2.5346 |
3.0854 |
| H7 |
1.0881 |
2.1887 |
2.7890 |
3.6272 |
1.7665 |
1.7641 |
| 3.0854 |
2.5346 |
| H8 |
2.1825 |
1.0870 |
2.0994 |
3.1644 |
2.5087 |
2.5346 |
3.0854 |
| 1.7548 |
| H9 |
2.1825 |
1.0870 |
2.0994 |
3.1644 |
2.5087 |
3.0854 |
2.5346 |
1.7548 |
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Maximum atom distance is 4.5353Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.927 |
|
C2 |
C3 |
N4 |
179.578 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
110.561 |
|
C1 |
C2 |
H9 |
110.561 |
|
C2 |
C1 |
H5 |
109.508 |
|
C2 |
C1 |
H6 |
110.984 |
|
C2 |
C1 |
H7 |
110.984 |
|
C3 |
C2 |
H8 |
108.000 |
|
C3 |
C2 |
H9 |
108.000 |
|
H5 |
C1 |
H6 |
108.491 |
|
H5 |
C1 |
H7 |
108.491 |
|
H6 |
C1 |
H7 |
108.310 |
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H8 |
C2 |
H9 |
107.640 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.