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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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Geometry for C2H5CN (ethyl cyanide)
1A' Cs
1910171554
InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3 INChIKey=FVSKHRXBFJPNKK-UHFFFAOYSA-N
B2PLYP=FULLultrafine/6-31G(2df,p)
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.5129 |
0.5613 |
0.0000 |
|
-1.5409 |
0.4790 |
0.0000 |
C2 |
0.0000 |
0.8139 |
0.0000 |
|
-0.4969 |
-0.6446 |
0.0000 |
C3 |
-0.7670 |
-0.4296 |
0.0000 |
|
0.8698 |
-0.1280 |
0.0000 |
N4 |
-1.3659 |
-1.4241 |
0.0000 |
|
1.9512 |
0.2940 |
0.0000 |
H5 |
2.0472 |
1.5118 |
0.0000 |
|
-2.5444 |
0.0525 |
0.0000 |
H6 |
1.8117 |
-0.0033 |
0.8830 |
|
-1.4328 |
1.1086 |
0.8830 |
H7 |
1.8117 |
-0.0033 |
-0.8830 |
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-1.4328 |
1.1086 |
-0.8830 |
H8 |
-0.2921 |
1.3953 |
0.8776 |
|
-0.6204 |
-1.2834 |
0.8776 |
H9 |
-0.2921 |
1.3953 |
-0.8776 |
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-0.6204 |
-1.2834 |
-0.8776 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.5338 |
2.4859 |
3.4970 |
1.0904 |
1.0899 |
1.0899 |
2.1734 |
2.1734 |
C2 |
1.5338 |
|
1.4610 |
2.6219 |
2.1629 |
2.1748 |
2.1748 |
1.0925 |
1.0925 |
C3 |
2.4859 |
1.4610 |
|
1.1609 |
3.4189 |
2.7588 |
2.7588 |
2.0799 |
2.0799 |
N4 |
3.4970 |
2.6219 |
1.1609 |
| 4.5021 |
3.5910 |
3.5910 |
3.1419 |
3.1419 |
H5 |
1.0904 |
2.1629 |
3.4189 |
4.5021 |
| 1.7694 |
1.7694 |
2.5012 |
2.5012 |
H6 |
1.0899 |
2.1748 |
2.7588 |
3.5910 |
1.7694 |
| 1.7661 |
2.5263 |
3.0792 |
H7 |
1.0899 |
2.1748 |
2.7588 |
3.5910 |
1.7694 |
1.7661 |
| 3.0792 |
2.5263 |
H8 |
2.1734 |
1.0925 |
2.0799 |
3.1419 |
2.5012 |
2.5263 |
3.0792 |
| 1.7551 |
H9 |
2.1734 |
1.0925 |
2.0799 |
3.1419 |
2.5012 |
3.0792 |
2.5263 |
1.7551 |
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Maximum atom distance is 4.5021Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
112.188 |
|
C2 |
C3 |
N4 |
179.391 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H8 |
110.573 |
|
C1 |
C2 |
H9 |
110.573 |
C2 |
C1 |
H5 |
109.866 |
|
C2 |
C1 |
H6 |
110.838 |
C2 |
C1 |
H7 |
110.838 |
|
C3 |
C2 |
H8 |
108.214 |
C3 |
C2 |
H9 |
108.214 |
|
H5 |
C1 |
H6 |
108.495 |
H5 |
C1 |
H7 |
108.495 |
|
H6 |
C1 |
H7 |
108.235 |
H8 |
C2 |
H9 |
106.890 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.