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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
LSDA/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-2.5998 |
0.3700 |
0.0000 |
|
2.6110 |
0.2799 |
0.0000 |
| C2 |
-1.4393 |
0.4935 |
0.0000 |
|
1.5165 |
-0.1248 |
0.0000 |
| C3 |
0.0000 |
0.6198 |
0.0000 |
|
0.1523 |
-0.6008 |
0.0000 |
| C4 |
0.7165 |
-0.7244 |
0.0000 |
|
-0.8725 |
0.5262 |
0.0000 |
| C5 |
2.2152 |
-0.5433 |
0.0000 |
|
-2.2808 |
-0.0175 |
0.0000 |
| H6 |
0.3070 |
1.2121 |
0.8846 |
|
0.0001 |
-1.2503 |
0.8846 |
| H7 |
0.3070 |
1.2121 |
-0.8846 |
|
0.0001 |
-1.2503 |
-0.8846 |
| H8 |
0.3942 |
-1.3044 |
0.8836 |
|
-0.7025 |
1.1677 |
0.8836 |
| H9 |
0.3942 |
-1.3044 |
-0.8836 |
|
-0.7025 |
1.1677 |
-0.8836 |
| H10 |
2.7384 |
-1.5136 |
0.0000 |
|
-3.0263 |
0.7945 |
0.0000 |
| H11 |
2.5517 |
0.0174 |
0.8906 |
|
-2.4692 |
-0.6436 |
0.8906 |
| H12 |
2.5517 |
0.0174 |
-0.8906 |
|
-2.4692 |
-0.6436 |
-0.8906 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| N1 |
|
1.1670 |
2.6117 |
3.4922 |
4.9008 |
3.1529 |
3.1529 |
3.5423 |
3.5423 |
5.6607 |
5.2397 |
5.2397 |
| C2 |
1.1670 |
|
1.4449 |
2.4761 |
3.7988 |
2.0853 |
2.0853 |
2.7157 |
2.7157 |
4.6348 |
4.1168 |
4.1168 |
| C3 |
2.6117 |
1.4449 |
|
1.5233 |
2.5020 |
1.1079 |
1.1079 |
2.1538 |
2.1538 |
3.4713 |
2.7690 |
2.7690 |
| C4 |
3.4922 |
2.4761 |
1.5233 |
|
1.5096 |
2.1680 |
2.1680 |
1.1051 |
1.1051 |
2.1704 |
2.1705 |
2.1705 |
| C5 |
4.9008 |
3.7988 |
2.5020 |
1.5096 |
| 2.7396 |
2.7396 |
2.1625 |
2.1625 |
1.1023 |
1.1049 |
1.1049 |
| H6 |
3.1529 |
2.0853 |
1.1079 |
2.1680 |
2.7396 |
| 1.7692 |
2.5180 |
3.0769 |
3.7581 |
2.5428 |
3.1012 |
| H7 |
3.1529 |
2.0853 |
1.1079 |
2.1680 |
2.7396 |
1.7692 |
| 3.0769 |
2.5180 |
3.7581 |
3.1012 |
2.5428 |
| H8 |
3.5423 |
2.7157 |
2.1538 |
1.1051 |
2.1625 |
2.5180 |
3.0769 |
| 1.7673 |
2.5140 |
2.5302 |
3.0903 |
| H9 |
3.5423 |
2.7157 |
2.1538 |
1.1051 |
2.1625 |
3.0769 |
2.5180 |
1.7673 |
| 2.5140 |
3.0903 |
2.5302 |
| H10 |
5.6607 |
4.6348 |
3.4713 |
2.1704 |
1.1023 |
3.7581 |
3.7581 |
2.5140 |
2.5140 |
| 1.7810 |
1.7810 |
| H11 |
5.2397 |
4.1168 |
2.7690 |
2.1705 |
1.1049 |
2.5428 |
3.1012 |
2.5302 |
3.0903 |
1.7810 |
| 1.7812 |
| H12 |
5.2397 |
4.1168 |
2.7690 |
2.1705 |
1.1049 |
3.1012 |
2.5428 |
3.0903 |
2.5302 |
1.7810 |
1.7812 |
|
Maximum atom distance is 5.6607Å
between atoms N1 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
178.943 |
|
C2 |
C3 |
C4 |
113.043 |
|
C3 |
C4 |
C5 |
111.169 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H6 |
108.830 |
|
C2 |
C3 |
H7 |
108.830 |
|
C3 |
C4 |
H8 |
109.025 |
|
C3 |
C4 |
H9 |
109.025 |
|
C4 |
C3 |
H6 |
109.961 |
|
C4 |
C3 |
H7 |
109.961 |
|
C4 |
C5 |
H10 |
111.443 |
|
C4 |
C5 |
H11 |
111.296 |
|
C4 |
C5 |
H12 |
111.296 |
|
C5 |
C4 |
H8 |
110.645 |
|
C5 |
C4 |
H9 |
110.645 |
|
H6 |
C3 |
H7 |
105.961 |
|
H8 |
C4 |
H9 |
106.188 |
|
H10 |
C5 |
H11 |
107.587 |
|
H10 |
C5 |
H12 |
107.587 |
|
H11 |
C5 |
H12 |
107.427 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.