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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
B3LYP/STO-3G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.5426 |
0.5893 |
0.0000 |
|
1.5768 |
-0.4906 |
0.0000 |
C2 |
0.0000 |
0.8368 |
0.0000 |
|
0.5173 |
0.6577 |
0.0000 |
C3 |
-0.7803 |
-0.4473 |
0.0000 |
|
-0.8899 |
0.1309 |
0.0000 |
N4 |
-1.3922 |
-1.4745 |
0.0000 |
|
-2.0059 |
-0.2982 |
0.0000 |
H5 |
2.0675 |
1.5568 |
0.0000 |
|
2.5875 |
-0.0546 |
0.0000 |
H6 |
1.8427 |
0.0231 |
0.8944 |
|
1.4626 |
-1.1211 |
0.8944 |
H7 |
1.8427 |
0.0231 |
-0.8944 |
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1.4626 |
-1.1211 |
-0.8944 |
H8 |
-0.2905 |
1.4231 |
0.8932 |
|
0.6515 |
1.2982 |
0.8932 |
H9 |
-0.2905 |
1.4231 |
-0.8932 |
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0.6515 |
1.2982 |
-0.8932 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.5623 |
2.5437 |
3.5878 |
1.1007 |
1.1003 |
1.1003 |
2.2031 |
2.2031 |
C2 |
1.5623 |
|
1.5026 |
2.6982 |
2.1893 |
2.2040 |
2.2040 |
1.1073 |
1.1073 |
C3 |
2.5437 |
1.5026 |
|
1.1956 |
3.4823 |
2.8110 |
2.8110 |
2.1299 |
2.1299 |
N4 |
3.5878 |
2.6982 |
1.1956 |
| 4.5999 |
3.6753 |
3.6753 |
3.2262 |
3.2262 |
H5 |
1.1007 |
2.1893 |
3.4823 |
4.5999 |
| 1.7896 |
1.7896 |
2.5251 |
2.5251 |
H6 |
1.1003 |
2.2040 |
2.8110 |
3.6753 |
1.7896 |
| 1.7889 |
2.5516 |
3.1155 |
H7 |
1.1003 |
2.2040 |
2.8110 |
3.6753 |
1.7896 |
1.7889 |
| 3.1155 |
2.5516 |
H8 |
2.2031 |
1.1073 |
2.1299 |
3.2262 |
2.5251 |
2.5516 |
3.1155 |
| 1.7865 |
H9 |
2.2031 |
1.1073 |
2.1299 |
3.2262 |
2.5251 |
3.1155 |
2.5516 |
1.7865 |
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Maximum atom distance is 4.5999Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
112.172 |
|
C2 |
C3 |
N4 |
179.493 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H8 |
110.056 |
|
C1 |
C2 |
H9 |
110.056 |
C2 |
C1 |
H5 |
109.366 |
|
C2 |
C1 |
H6 |
110.538 |
C2 |
C1 |
H7 |
110.538 |
|
C3 |
C2 |
H8 |
108.439 |
C3 |
C2 |
H9 |
108.439 |
|
H5 |
C1 |
H6 |
108.798 |
H5 |
C1 |
H7 |
108.798 |
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H6 |
C1 |
H7 |
108.761 |
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.