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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
QCISD/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-2.6262 |
0.3448 |
0.0000 |
|
2.6352 |
0.2674 |
0.0000 |
| C2 |
-1.4663 |
0.4819 |
0.0000 |
|
1.5378 |
-0.1324 |
0.0000 |
| C3 |
0.0000 |
0.6360 |
0.0000 |
|
0.1460 |
-0.6190 |
0.0000 |
| C4 |
0.7295 |
-0.7171 |
0.0000 |
|
-0.8747 |
0.5305 |
0.0000 |
| C5 |
2.2476 |
-0.5352 |
0.0000 |
|
-2.3105 |
0.0049 |
0.0000 |
| H6 |
0.2849 |
1.2240 |
0.8826 |
|
0.0037 |
-1.2567 |
0.8826 |
| H7 |
0.2849 |
1.2240 |
-0.8826 |
|
0.0037 |
-1.2567 |
-0.8826 |
| H8 |
0.4168 |
-1.2930 |
0.8809 |
|
-0.7025 |
1.1627 |
0.8809 |
| H9 |
0.4168 |
-1.2930 |
-0.8809 |
|
-0.7025 |
1.1627 |
-0.8809 |
| H10 |
2.7569 |
-1.5062 |
0.0000 |
|
-3.0290 |
0.8331 |
0.0000 |
| H11 |
2.5791 |
0.0189 |
0.8878 |
|
-2.5059 |
-0.6105 |
0.8878 |
| H12 |
2.5791 |
0.0189 |
-0.8878 |
|
-2.5059 |
-0.6105 |
-0.8878 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| N1 |
|
1.1679 |
2.6423 |
3.5197 |
4.9526 |
3.1665 |
3.1665 |
3.5662 |
3.5662 |
5.6924 |
5.2905 |
5.2905 |
| C2 |
1.1679 |
|
1.4744 |
2.5019 |
3.8507 |
2.0968 |
2.0968 |
2.7335 |
2.7335 |
4.6678 |
4.1675 |
4.1675 |
| C3 |
2.6423 |
1.4744 |
|
1.5372 |
2.5345 |
1.0981 |
1.0981 |
2.1611 |
2.1611 |
3.4913 |
2.7966 |
2.7966 |
| C4 |
3.5197 |
2.5019 |
1.5372 |
|
1.5290 |
2.1782 |
2.1782 |
1.0979 |
1.0979 |
2.1755 |
2.1797 |
2.1797 |
| C5 |
4.9526 |
3.8507 |
2.5345 |
1.5290 |
| 2.7796 |
2.7796 |
2.1684 |
2.1684 |
1.0964 |
1.0977 |
1.0977 |
| H6 |
3.1665 |
2.0968 |
1.0981 |
2.1782 |
2.7796 |
| 1.7652 |
2.5204 |
3.0761 |
3.7873 |
2.5915 |
3.1385 |
| H7 |
3.1665 |
2.0968 |
1.0981 |
2.1782 |
2.7796 |
1.7652 |
| 3.0761 |
2.5204 |
3.7873 |
3.1385 |
2.5915 |
| H8 |
3.5662 |
2.7335 |
2.1611 |
1.0979 |
2.1684 |
2.5204 |
3.0761 |
| 1.7617 |
2.5094 |
2.5292 |
3.0862 |
| H9 |
3.5662 |
2.7335 |
2.1611 |
1.0979 |
2.1684 |
3.0761 |
2.5204 |
1.7617 |
| 2.5094 |
3.0862 |
2.5292 |
| H10 |
5.6924 |
4.6678 |
3.4913 |
2.1755 |
1.0964 |
3.7873 |
3.7873 |
2.5094 |
2.5094 |
| 1.7736 |
1.7736 |
| H11 |
5.2905 |
4.1675 |
2.7966 |
2.1797 |
1.0977 |
2.5915 |
3.1385 |
2.5292 |
3.0862 |
1.7736 |
| 1.7755 |
| H12 |
5.2905 |
4.1675 |
2.7966 |
2.1797 |
1.0977 |
3.1385 |
2.5915 |
3.0862 |
2.5292 |
1.7736 |
1.7755 |
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Maximum atom distance is 5.6924Å
between atoms N1 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
179.258 |
|
C2 |
C3 |
C4 |
112.331 |
|
C3 |
C4 |
C5 |
111.497 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H6 |
108.300 |
|
C2 |
C3 |
H7 |
108.300 |
|
C3 |
C4 |
H8 |
109.058 |
|
C3 |
C4 |
H9 |
109.058 |
|
C4 |
C3 |
H6 |
110.379 |
|
C4 |
C3 |
H7 |
110.379 |
|
C4 |
C5 |
H10 |
110.841 |
|
C4 |
C5 |
H11 |
111.093 |
|
C4 |
C5 |
H12 |
111.093 |
|
C5 |
C4 |
H8 |
110.195 |
|
C5 |
C4 |
H9 |
110.195 |
|
H6 |
C3 |
H7 |
106.972 |
|
H8 |
C4 |
H9 |
106.710 |
|
H10 |
C5 |
H11 |
107.865 |
|
H10 |
C5 |
H12 |
107.865 |
|
H11 |
C5 |
H12 |
107.941 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.