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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
BLYP/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.5571 |
0.5967 |
0.0000 |
|
-1.5998 |
0.4703 |
0.0000 |
| C2 |
0.0000 |
0.8440 |
0.0000 |
|
-0.5121 |
-0.6709 |
0.0000 |
| C3 |
-0.7864 |
-0.4500 |
0.0000 |
|
0.8982 |
-0.1194 |
0.0000 |
| N4 |
-1.4060 |
-1.4918 |
0.0000 |
|
2.0227 |
0.3329 |
0.0000 |
| H5 |
2.0827 |
1.5729 |
0.0000 |
|
-2.6098 |
0.0132 |
0.0000 |
| H6 |
1.8597 |
0.0273 |
0.9011 |
|
-1.4949 |
1.1066 |
0.9011 |
| H7 |
1.8597 |
0.0273 |
-0.9011 |
|
-1.4949 |
1.1066 |
-0.9011 |
| H8 |
-0.2922 |
1.4351 |
0.9000 |
|
-0.6384 |
-1.3181 |
0.9000 |
| H9 |
-0.2922 |
1.4351 |
-0.9000 |
|
-0.6384 |
-1.3181 |
-0.9000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5766 |
2.5667 |
3.6252 |
1.1086 |
1.1080 |
1.1080 |
2.2210 |
2.2210 |
| C2 |
1.5766 |
|
1.5142 |
2.7263 |
2.2065 |
2.2220 |
2.2220 |
1.1157 |
1.1157 |
| C3 |
2.5667 |
1.5142 |
|
1.2121 |
3.5105 |
2.8358 |
2.8358 |
2.1466 |
2.1466 |
| N4 |
3.6252 |
2.7263 |
1.2121 |
| 4.6435 |
3.7127 |
3.7127 |
3.2584 |
3.2584 |
| H5 |
1.1086 |
2.2065 |
3.5105 |
4.6435 |
| 1.8028 |
1.8028 |
2.5434 |
2.5434 |
| H6 |
1.1080 |
2.2220 |
2.8358 |
3.7127 |
1.8028 |
| 1.8022 |
2.5715 |
3.1395 |
| H7 |
1.1080 |
2.2220 |
2.8358 |
3.7127 |
1.8028 |
1.8022 |
| 3.1395 |
2.5715 |
| H8 |
2.2210 |
1.1157 |
2.1466 |
3.2584 |
2.5434 |
2.5715 |
3.1395 |
| 1.8001 |
| H9 |
2.2210 |
1.1157 |
2.1466 |
3.2584 |
2.5434 |
3.1395 |
2.5715 |
1.8001 |
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Maximum atom distance is 4.6435Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.266 |
|
C2 |
C3 |
N4 |
179.448 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
109.983 |
|
C1 |
C2 |
H9 |
109.983 |
|
C2 |
C1 |
H5 |
109.275 |
|
C2 |
C1 |
H6 |
110.507 |
|
C2 |
C1 |
H7 |
110.507 |
|
C3 |
C2 |
H8 |
108.463 |
|
C3 |
C2 |
H9 |
108.463 |
|
H5 |
C1 |
H6 |
108.845 |
|
H5 |
C1 |
H7 |
108.845 |
|
H6 |
C1 |
H7 |
108.825 |
|
H8 |
C2 |
H9 |
107.548 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.