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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 CH3CH2CH2CN (Butanenitrile)
1A' CS
1910171554
InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3 INChIKey=KVNRLNFWIYMESJ-UHFFFAOYSA-N
PBEPBE/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-2.6286 |
0.3985 |
0.0000 |
|
-2.6447 |
-0.2717 |
0.0000 |
| C2 |
-1.4597 |
0.5098 |
0.0000 |
|
-1.5408 |
0.1284 |
0.0000 |
| C3 |
0.0000 |
0.6296 |
0.0000 |
|
-0.1575 |
0.6096 |
0.0000 |
| C4 |
0.7238 |
-0.7368 |
0.0000 |
|
0.8851 |
-0.5323 |
0.0000 |
| C5 |
2.2471 |
-0.5713 |
0.0000 |
|
2.3186 |
0.0090 |
0.0000 |
| H6 |
0.2986 |
1.2197 |
0.8862 |
|
-0.0160 |
1.2557 |
0.8862 |
| H7 |
0.2986 |
1.2197 |
-0.8862 |
|
-0.0160 |
1.2557 |
-0.8862 |
| H8 |
0.4011 |
-1.3124 |
0.8847 |
|
0.7166 |
-1.1703 |
0.8847 |
| H9 |
0.4011 |
-1.3124 |
-0.8847 |
|
0.7166 |
-1.1703 |
-0.8847 |
| H10 |
2.7482 |
-1.5526 |
0.0000 |
|
3.0492 |
-0.8159 |
0.0000 |
| H11 |
2.5926 |
-0.0198 |
0.8915 |
|
2.5151 |
0.6294 |
0.8915 |
| H12 |
2.5926 |
-0.0198 |
-0.8915 |
|
2.5151 |
0.6294 |
-0.8915 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| N1 |
|
1.1743 |
2.6388 |
3.5394 |
4.9713 |
3.1668 |
3.1668 |
3.5902 |
3.5902 |
5.7199 |
5.3133 |
5.3133 |
| C2 |
1.1743 |
|
1.4646 |
2.5142 |
3.8612 |
2.0931 |
2.0931 |
2.7505 |
2.7505 |
4.6861 |
4.1828 |
4.1828 |
| C3 |
2.6388 |
1.4646 |
|
1.5462 |
2.5479 |
1.1058 |
1.1058 |
2.1714 |
2.1714 |
3.5093 |
2.8175 |
2.8175 |
| C4 |
3.5394 |
2.5142 |
1.5462 |
|
1.5323 |
2.1895 |
2.1895 |
1.1037 |
1.1037 |
2.1827 |
2.1912 |
2.1912 |
| C5 |
4.9713 |
3.8612 |
2.5479 |
1.5323 |
| 2.7910 |
2.7910 |
2.1771 |
2.1771 |
1.1019 |
1.1037 |
1.1037 |
| H6 |
3.1668 |
2.0931 |
1.1058 |
2.1895 |
2.7910 |
| 1.7723 |
2.5342 |
3.0916 |
3.8042 |
2.6075 |
3.1558 |
| H7 |
3.1668 |
2.0931 |
1.1058 |
2.1895 |
2.7910 |
1.7723 |
| 3.0916 |
2.5342 |
3.8042 |
3.1558 |
2.6075 |
| H8 |
3.5902 |
2.7505 |
2.1714 |
1.1037 |
2.1771 |
2.5342 |
3.0916 |
| 1.7694 |
2.5198 |
2.5443 |
3.1030 |
| H9 |
3.5902 |
2.7505 |
2.1714 |
1.1037 |
2.1771 |
3.0916 |
2.5342 |
1.7694 |
| 2.5198 |
3.1030 |
2.5443 |
| H10 |
5.7199 |
4.6861 |
3.5093 |
2.1827 |
1.1019 |
3.8042 |
3.8042 |
2.5198 |
2.5198 |
| 1.7801 |
1.7801 |
| H11 |
5.3133 |
4.1828 |
2.8175 |
2.1912 |
1.1037 |
2.6075 |
3.1558 |
2.5443 |
3.1030 |
1.7801 |
| 1.7830 |
| H12 |
5.3133 |
4.1828 |
2.8175 |
2.1912 |
1.1037 |
3.1558 |
2.6075 |
3.1030 |
2.5443 |
1.7801 |
1.7830 |
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Maximum atom distance is 5.7199Å
between atoms N1 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
179.257 |
|
C2 |
C3 |
C4 |
113.217 |
|
C3 |
C4 |
C5 |
111.710 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H6 |
108.230 |
|
C2 |
C3 |
H7 |
108.230 |
|
C3 |
C4 |
H8 |
108.906 |
|
C3 |
C4 |
H9 |
108.906 |
|
C4 |
C3 |
H6 |
110.194 |
|
C4 |
C3 |
H7 |
110.194 |
|
C4 |
C5 |
H10 |
110.847 |
|
C4 |
C5 |
H11 |
111.417 |
|
C4 |
C5 |
H12 |
111.417 |
|
C5 |
C4 |
H8 |
110.302 |
|
C5 |
C4 |
H9 |
110.302 |
|
H6 |
C3 |
H7 |
106.529 |
|
H8 |
C4 |
H9 |
106.563 |
|
H10 |
C5 |
H11 |
107.618 |
|
H10 |
C5 |
H12 |
107.618 |
|
H11 |
C5 |
H12 |
107.743 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.