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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 C2H5CN (ethyl cyanide)
1A' Cs
1910171554
InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3 INChIKey=FVSKHRXBFJPNKK-UHFFFAOYSA-N
PBEPBEultrafine/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.5222 |
0.5715 |
0.0000 |
|
1.5539 |
-0.4785 |
0.0000 |
| C2 |
0.0000 |
0.8140 |
0.0000 |
|
0.4977 |
0.6441 |
0.0000 |
| C3 |
-0.7716 |
-0.4326 |
0.0000 |
|
-0.8751 |
0.1295 |
0.0000 |
| N4 |
-1.3749 |
-1.4392 |
0.0000 |
|
-1.9679 |
-0.2980 |
0.0000 |
| H5 |
2.0534 |
1.5370 |
0.0000 |
|
2.5646 |
-0.0394 |
0.0000 |
| H6 |
1.8309 |
0.0041 |
0.8922 |
|
1.4512 |
-1.1163 |
0.8922 |
| H7 |
1.8309 |
0.0041 |
-0.8922 |
|
1.4512 |
-1.1163 |
-0.8922 |
| H8 |
-0.2969 |
1.4056 |
0.8855 |
|
0.6245 |
1.2938 |
0.8855 |
| H9 |
-0.2969 |
1.4056 |
-0.8855 |
|
0.6245 |
1.2938 |
-0.8855 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5414 |
2.5039 |
3.5265 |
1.1020 |
1.1015 |
1.1015 |
2.1883 |
2.1883 |
| C2 |
1.5414 |
|
1.4661 |
2.6396 |
2.1770 |
2.1918 |
2.1918 |
1.1055 |
1.1055 |
| C3 |
2.5039 |
1.4661 |
|
1.1735 |
3.4439 |
2.7856 |
2.7856 |
2.0948 |
2.0948 |
| N4 |
3.5265 |
2.6396 |
1.1735 |
| 4.5400 |
3.6272 |
3.6272 |
3.1684 |
3.1684 |
| H5 |
1.1020 |
2.1770 |
3.4439 |
4.5400 |
| 1.7876 |
1.7876 |
2.5150 |
2.5150 |
| H6 |
1.1015 |
2.1918 |
2.7856 |
3.6272 |
1.7876 |
| 1.7844 |
2.5479 |
3.1067 |
| H7 |
1.1015 |
2.1918 |
2.7856 |
3.6272 |
1.7876 |
1.7844 |
| 3.1067 |
2.5479 |
| H8 |
2.1883 |
1.1055 |
2.0948 |
3.1684 |
2.5150 |
2.5479 |
3.1067 |
| 1.7709 |
| H9 |
2.1883 |
1.1055 |
2.0948 |
3.1684 |
2.5150 |
3.1067 |
2.5479 |
1.7709 |
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Maximum atom distance is 4.5400Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.704 |
|
C2 |
C3 |
N4 |
179.181 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
110.453 |
|
C1 |
C2 |
H9 |
110.453 |
|
C2 |
C1 |
H5 |
109.768 |
|
C2 |
C1 |
H6 |
110.967 |
|
C2 |
C1 |
H7 |
110.967 |
|
C3 |
C2 |
H8 |
108.279 |
|
C3 |
C2 |
H9 |
108.279 |
|
H5 |
C1 |
H6 |
108.433 |
|
H5 |
C1 |
H7 |
108.433 |
|
H6 |
C1 |
H7 |
108.193 |
|
H8 |
C2 |
H9 |
106.440 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.