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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
HSEh1PBE/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.5110 |
0.5655 |
0.0000 |
|
-1.5418 |
0.4751 |
0.0000 |
| C2 |
0.0000 |
0.8111 |
0.0000 |
|
-0.4954 |
-0.6422 |
0.0000 |
| C3 |
-0.7670 |
-0.4322 |
0.0000 |
|
0.8712 |
-0.1263 |
0.0000 |
| N4 |
-1.3637 |
-1.4259 |
0.0000 |
|
1.9506 |
0.2960 |
0.0000 |
| H5 |
2.0422 |
1.5217 |
0.0000 |
|
-2.5465 |
0.0425 |
0.0000 |
| H6 |
1.8156 |
0.0015 |
0.8856 |
|
-1.4385 |
1.1078 |
0.8856 |
| H7 |
1.8156 |
0.0015 |
-0.8856 |
|
-1.4385 |
1.1078 |
-0.8856 |
| H8 |
-0.2960 |
1.3946 |
0.8796 |
|
-0.6175 |
-1.2850 |
0.8796 |
| H9 |
-0.2960 |
1.3946 |
-0.8796 |
|
-0.6175 |
-1.2850 |
-0.8796 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5308 |
2.4869 |
3.4970 |
1.0939 |
1.0933 |
1.0933 |
2.1740 |
2.1740 |
| C2 |
1.5308 |
|
1.4608 |
2.6198 |
2.1624 |
2.1763 |
2.1763 |
1.0963 |
1.0963 |
| C3 |
2.4869 |
1.4608 |
|
1.1591 |
3.4219 |
2.7645 |
2.7645 |
2.0815 |
2.0815 |
| N4 |
3.4970 |
2.6198 |
1.1591 |
| 4.5043 |
3.5958 |
3.5958 |
3.1414 |
3.1414 |
| H5 |
1.0939 |
2.1624 |
3.4219 |
4.5043 |
| 1.7739 |
1.7739 |
2.5015 |
2.5015 |
| H6 |
1.0933 |
2.1763 |
2.7645 |
3.5958 |
1.7739 |
| 1.7713 |
2.5298 |
3.0848 |
| H7 |
1.0933 |
2.1763 |
2.7645 |
3.5958 |
1.7739 |
1.7713 |
| 3.0848 |
2.5298 |
| H8 |
2.1740 |
1.0963 |
2.0815 |
3.1414 |
2.5015 |
2.5298 |
3.0848 |
| 1.7593 |
| H9 |
2.1740 |
1.0963 |
2.0815 |
3.1414 |
2.5015 |
3.0848 |
2.5298 |
1.7593 |
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Maximum atom distance is 4.5043Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.440 |
|
C2 |
C3 |
N4 |
179.313 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
110.605 |
|
C1 |
C2 |
H9 |
110.605 |
|
C2 |
C1 |
H5 |
109.825 |
|
C2 |
C1 |
H6 |
110.965 |
|
C2 |
C1 |
H7 |
110.965 |
|
C3 |
C2 |
H8 |
108.133 |
|
C3 |
C2 |
H9 |
108.133 |
|
H5 |
C1 |
H6 |
108.398 |
|
H5 |
C1 |
H7 |
108.398 |
|
H6 |
C1 |
H7 |
108.207 |
|
H8 |
C2 |
H9 |
106.712 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.