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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/CEP-121G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-2.6071 |
0.3583 |
0.0000 |
|
-2.6174 |
-0.2732 |
0.0000 |
| C2 |
-1.4766 |
0.4870 |
0.0000 |
|
-1.5501 |
0.1212 |
0.0000 |
| C3 |
0.0000 |
0.6399 |
0.0000 |
|
-0.1525 |
0.6215 |
0.0000 |
| C4 |
0.7234 |
-0.7218 |
0.0000 |
|
0.8746 |
-0.5287 |
0.0000 |
| C5 |
2.2483 |
-0.5473 |
0.0000 |
|
2.3139 |
0.0041 |
0.0000 |
| H6 |
0.2708 |
1.2218 |
0.8754 |
|
-0.0281 |
1.2511 |
0.8754 |
| H7 |
0.2708 |
1.2218 |
-0.8754 |
|
-0.0281 |
1.2511 |
-0.8754 |
| H8 |
0.4133 |
-1.2897 |
0.8729 |
|
0.7087 |
-1.1541 |
0.8729 |
| H9 |
0.4133 |
-1.2897 |
-0.8729 |
|
0.7087 |
-1.1541 |
-0.8729 |
| H10 |
2.7432 |
-1.5144 |
0.0000 |
|
3.0250 |
-0.8172 |
0.0000 |
| H11 |
2.5840 |
-0.0025 |
0.8798 |
|
2.5102 |
0.6132 |
0.8798 |
| H12 |
2.5840 |
-0.0025 |
-0.8798 |
|
2.5102 |
0.6132 |
-0.8798 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| N1 |
|
1.1378 |
2.6223 |
3.5013 |
4.9391 |
3.1296 |
3.1296 |
3.5497 |
3.5497 |
5.6686 |
5.2775 |
5.2775 |
| C2 |
1.1378 |
|
1.4845 |
2.5103 |
3.8658 |
2.0880 |
2.0880 |
2.7369 |
2.7369 |
4.6704 |
4.1836 |
4.1836 |
| C3 |
2.6223 |
1.4845 |
|
1.5420 |
2.5425 |
1.0855 |
1.0855 |
2.1578 |
2.1578 |
3.4880 |
2.8043 |
2.8043 |
| C4 |
3.5013 |
2.5103 |
1.5420 |
|
1.5348 |
2.1792 |
2.1792 |
1.0866 |
1.0866 |
2.1697 |
2.1802 |
2.1802 |
| C5 |
4.9391 |
3.8658 |
2.5425 |
1.5348 |
| 2.7940 |
2.7940 |
2.1634 |
2.1634 |
1.0864 |
1.0879 |
1.0879 |
| H6 |
3.1296 |
2.0880 |
1.0855 |
2.1792 |
2.7940 |
| 1.7509 |
2.5155 |
3.0634 |
3.7902 |
2.6172 |
3.1513 |
| H7 |
3.1296 |
2.0880 |
1.0855 |
2.1792 |
2.7940 |
1.7509 |
| 3.0634 |
2.5155 |
3.7902 |
3.1513 |
2.6172 |
| H8 |
3.5497 |
2.7369 |
2.1578 |
1.0866 |
2.1634 |
2.5155 |
3.0634 |
| 1.7458 |
2.4982 |
2.5237 |
3.0726 |
| H9 |
3.5497 |
2.7369 |
2.1578 |
1.0866 |
2.1634 |
3.0634 |
2.5155 |
1.7458 |
| 2.4982 |
3.0726 |
2.5237 |
| H10 |
5.6686 |
4.6704 |
3.4880 |
2.1697 |
1.0864 |
3.7902 |
3.7902 |
2.4982 |
2.4982 |
| 1.7565 |
1.7565 |
| H11 |
5.2775 |
4.1836 |
2.8043 |
2.1802 |
1.0879 |
2.6172 |
3.1513 |
2.5237 |
3.0726 |
1.7565 |
| 1.7595 |
| H12 |
5.2775 |
4.1836 |
2.8043 |
2.1802 |
1.0879 |
3.1513 |
2.6172 |
3.0726 |
2.5237 |
1.7565 |
1.7595 |
|
Maximum atom distance is 5.6686Å
between atoms N1 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
179.414 |
|
C2 |
C3 |
C4 |
112.068 |
|
C3 |
C4 |
C5 |
111.450 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H6 |
107.660 |
|
C2 |
C3 |
H7 |
107.660 |
|
C3 |
C4 |
H8 |
109.124 |
|
C3 |
C4 |
H9 |
109.124 |
|
C4 |
C3 |
H6 |
110.876 |
|
C4 |
C3 |
H7 |
110.876 |
|
C4 |
C5 |
H10 |
110.572 |
|
C4 |
C5 |
H11 |
111.321 |
|
C4 |
C5 |
H12 |
111.321 |
|
C5 |
C4 |
H8 |
110.061 |
|
C5 |
C4 |
H9 |
110.061 |
|
H6 |
C3 |
H7 |
107.508 |
|
H8 |
C4 |
H9 |
106.906 |
|
H10 |
C5 |
H11 |
107.770 |
|
H10 |
C5 |
H12 |
107.770 |
|
H11 |
C5 |
H12 |
107.933 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.