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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
HF/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-2.5977 |
0.3684 |
0.0000 |
|
-2.6095 |
-0.2726 |
0.0000 |
| C2 |
-1.4675 |
0.4920 |
0.0000 |
|
-1.5430 |
0.1214 |
0.0000 |
| C3 |
0.0000 |
0.6356 |
0.0000 |
|
-0.1541 |
0.6166 |
0.0000 |
| C4 |
0.7199 |
-0.7199 |
0.0000 |
|
0.8730 |
-0.5239 |
0.0000 |
| C5 |
2.2375 |
-0.5555 |
0.0000 |
|
2.3054 |
0.0037 |
0.0000 |
| H6 |
0.2759 |
1.2179 |
0.8784 |
|
-0.0278 |
1.2485 |
0.8784 |
| H7 |
0.2759 |
1.2179 |
-0.8784 |
|
-0.0278 |
1.2485 |
-0.8784 |
| H8 |
0.4062 |
-1.2886 |
0.8756 |
|
0.7066 |
-1.1516 |
0.8756 |
| H9 |
0.4062 |
-1.2886 |
-0.8756 |
|
0.7066 |
-1.1516 |
-0.8756 |
| H10 |
2.7276 |
-1.5287 |
0.0000 |
|
3.0169 |
-0.8216 |
0.0000 |
| H11 |
2.5766 |
-0.0107 |
0.8830 |
|
2.5022 |
0.6145 |
0.8830 |
| H12 |
2.5766 |
-0.0107 |
-0.8830 |
|
2.5022 |
0.6145 |
-0.8830 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| N1 |
|
1.1370 |
2.6114 |
3.4915 |
4.9227 |
3.1226 |
3.1226 |
3.5406 |
3.5406 |
5.6532 |
5.2628 |
5.2628 |
| C2 |
1.1370 |
|
1.4745 |
2.5006 |
3.8502 |
2.0828 |
2.0828 |
2.7291 |
2.7291 |
4.6564 |
4.1697 |
4.1697 |
| C3 |
2.6114 |
1.4745 |
|
1.5348 |
2.5348 |
1.0894 |
1.0894 |
2.1527 |
2.1527 |
3.4820 |
2.7993 |
2.7993 |
| C4 |
3.4915 |
2.5006 |
1.5348 |
|
1.5265 |
2.1735 |
2.1735 |
1.0902 |
1.0902 |
2.1645 |
2.1749 |
2.1749 |
| C5 |
4.9227 |
3.8502 |
2.5348 |
1.5265 |
| 2.7865 |
2.7865 |
2.1582 |
2.1582 |
1.0897 |
1.0915 |
1.0915 |
| H6 |
3.1226 |
2.0828 |
1.0894 |
2.1735 |
2.7865 |
| 1.7568 |
2.5100 |
3.0621 |
3.7851 |
2.6082 |
3.1472 |
| H7 |
3.1226 |
2.0828 |
1.0894 |
2.1735 |
2.7865 |
1.7568 |
| 3.0621 |
2.5100 |
3.7851 |
3.1472 |
2.6082 |
| H8 |
3.5406 |
2.7291 |
2.1527 |
1.0902 |
2.1582 |
2.5100 |
3.0621 |
| 1.7512 |
2.4927 |
2.5187 |
3.0719 |
| H9 |
3.5406 |
2.7291 |
2.1527 |
1.0902 |
2.1582 |
3.0621 |
2.5100 |
1.7512 |
| 2.4927 |
3.0719 |
2.5187 |
| H10 |
5.6532 |
4.6564 |
3.4820 |
2.1645 |
1.0897 |
3.7851 |
3.7851 |
2.4927 |
2.4927 |
| 1.7627 |
1.7627 |
| H11 |
5.2628 |
4.1697 |
2.7993 |
2.1749 |
1.0915 |
2.6082 |
3.1472 |
2.5187 |
3.0719 |
1.7627 |
| 1.7659 |
| H12 |
5.2628 |
4.1697 |
2.7993 |
2.1749 |
1.0915 |
3.1472 |
2.6082 |
3.0719 |
2.5187 |
1.7627 |
1.7659 |
|
Maximum atom distance is 5.6532Å
between atoms N1 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
179.353 |
|
C2 |
C3 |
C4 |
112.380 |
|
C3 |
C4 |
C5 |
111.787 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H6 |
107.704 |
|
C2 |
C3 |
H7 |
107.704 |
|
C3 |
C4 |
H8 |
109.012 |
|
C3 |
C4 |
H9 |
109.012 |
|
C4 |
C3 |
H6 |
110.693 |
|
C4 |
C3 |
H7 |
110.693 |
|
C4 |
C5 |
H10 |
110.546 |
|
C4 |
C5 |
H11 |
111.261 |
|
C4 |
C5 |
H12 |
111.261 |
|
C5 |
C4 |
H8 |
110.015 |
|
C5 |
C4 |
H9 |
110.015 |
|
H6 |
C3 |
H7 |
107.471 |
|
H8 |
C4 |
H9 |
106.868 |
|
H10 |
C5 |
H11 |
107.823 |
|
H10 |
C5 |
H12 |
107.823 |
|
H11 |
C5 |
H12 |
107.981 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.