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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
B3LYPultrafine/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-2.6171 |
0.3920 |
0.0000 |
|
-2.6321 |
-0.2730 |
0.0000 |
| C2 |
-1.4612 |
0.5070 |
0.0000 |
|
-1.5414 |
0.1267 |
0.0000 |
| C3 |
0.0000 |
0.6329 |
0.0000 |
|
-0.1578 |
0.6129 |
0.0000 |
| C4 |
0.7208 |
-0.7322 |
0.0000 |
|
0.8806 |
-0.5294 |
0.0000 |
| C5 |
2.2438 |
-0.5706 |
0.0000 |
|
2.3152 |
0.0069 |
0.0000 |
| H6 |
0.2920 |
1.2177 |
0.8809 |
|
-0.0209 |
1.2521 |
0.8809 |
| H7 |
0.2920 |
1.2177 |
-0.8809 |
|
-0.0209 |
1.2521 |
-0.8809 |
| H8 |
0.4015 |
-1.3033 |
0.8789 |
|
0.7138 |
-1.1620 |
0.8789 |
| H9 |
0.4015 |
-1.3033 |
-0.8789 |
|
0.7138 |
-1.1620 |
-0.8789 |
| H10 |
2.7373 |
-1.5476 |
0.0000 |
|
3.0367 |
-0.8162 |
0.0000 |
| H11 |
2.5874 |
-0.0239 |
0.8858 |
|
2.5116 |
0.6220 |
0.8858 |
| H12 |
2.5874 |
-0.0239 |
-0.8858 |
|
2.5116 |
0.6220 |
-0.8858 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| N1 |
|
1.1616 |
2.6281 |
3.5221 |
4.9553 |
3.1497 |
3.1497 |
3.5718 |
3.5718 |
5.6948 |
5.2956 |
5.2956 |
| C2 |
1.1616 |
|
1.4666 |
2.5093 |
3.8585 |
2.0868 |
2.0868 |
2.7421 |
2.7421 |
4.6742 |
4.1782 |
4.1782 |
| C3 |
2.6281 |
1.4666 |
|
1.5437 |
2.5462 |
1.0969 |
1.0969 |
2.1639 |
2.1639 |
3.4996 |
2.8126 |
2.8126 |
| C4 |
3.5221 |
2.5093 |
1.5437 |
|
1.5316 |
2.1822 |
2.1822 |
1.0957 |
1.0957 |
2.1751 |
2.1841 |
2.1841 |
| C5 |
4.9553 |
3.8585 |
2.5462 |
1.5316 |
| 2.7899 |
2.7899 |
2.1688 |
2.1688 |
1.0945 |
1.0962 |
1.0962 |
| H6 |
3.1497 |
2.0868 |
1.0969 |
2.1822 |
2.7899 |
| 1.7618 |
2.5234 |
3.0764 |
3.7950 |
2.6097 |
3.1515 |
| H7 |
3.1497 |
2.0868 |
1.0969 |
2.1822 |
2.7899 |
1.7618 |
| 3.0764 |
2.5234 |
3.7950 |
3.1515 |
2.6097 |
| H8 |
3.5718 |
2.7421 |
2.1639 |
1.0957 |
2.1688 |
2.5234 |
3.0764 |
| 1.7579 |
2.5076 |
2.5327 |
3.0869 |
| H9 |
3.5718 |
2.7421 |
2.1639 |
1.0957 |
2.1688 |
3.0764 |
2.5234 |
1.7579 |
| 2.5076 |
3.0869 |
2.5327 |
| H10 |
5.6948 |
4.6742 |
3.4996 |
2.1751 |
1.0945 |
3.7950 |
3.7950 |
2.5076 |
2.5076 |
| 1.7688 |
1.7688 |
| H11 |
5.2956 |
4.1782 |
2.8126 |
2.1841 |
1.0962 |
2.6097 |
3.1515 |
2.5327 |
3.0869 |
1.7688 |
| 1.7717 |
| H12 |
5.2956 |
4.1782 |
2.8126 |
2.1841 |
1.0962 |
3.1515 |
2.6097 |
3.0869 |
2.5327 |
1.7688 |
1.7717 |
|
Maximum atom distance is 5.6948Å
between atoms N1 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
179.242 |
|
C2 |
C3 |
C4 |
112.908 |
|
C3 |
C4 |
C5 |
111.778 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H6 |
108.118 |
|
C2 |
C3 |
H7 |
108.118 |
|
C3 |
C4 |
H8 |
108.956 |
|
C3 |
C4 |
H9 |
108.956 |
|
C4 |
C3 |
H6 |
110.314 |
|
C4 |
C3 |
H7 |
110.314 |
|
C4 |
C5 |
H10 |
110.741 |
|
C4 |
C5 |
H11 |
111.362 |
|
C4 |
C5 |
H12 |
111.362 |
|
C5 |
C4 |
H8 |
110.166 |
|
C5 |
C4 |
H9 |
110.166 |
|
H6 |
C3 |
H7 |
106.849 |
|
H8 |
C4 |
H9 |
106.674 |
|
H10 |
C5 |
H11 |
107.691 |
|
H10 |
C5 |
H12 |
107.691 |
|
H11 |
C5 |
H12 |
107.825 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.