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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
B3LYP/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-2.5944 |
0.3514 |
0.0000 |
|
-2.5988 |
-0.3174 |
0.0000 |
| C2 |
-1.4579 |
0.5183 |
0.0000 |
|
-1.5417 |
0.1320 |
0.0000 |
| C3 |
0.0000 |
0.6429 |
0.0000 |
|
-0.1629 |
0.6219 |
0.0000 |
| C4 |
0.7130 |
-0.7200 |
0.0000 |
|
0.8721 |
-0.5158 |
0.0000 |
| C5 |
2.2327 |
-0.5658 |
0.0000 |
|
2.3032 |
0.0184 |
0.0000 |
| H6 |
0.2890 |
1.2240 |
0.8770 |
|
-0.0306 |
1.2572 |
0.8770 |
| H7 |
0.2890 |
1.2240 |
-0.8770 |
|
-0.0306 |
1.2572 |
-0.8770 |
| H8 |
0.3924 |
-1.2877 |
0.8740 |
|
0.7059 |
-1.1462 |
0.8740 |
| H9 |
0.3924 |
-1.2877 |
-0.8740 |
|
0.7059 |
-1.1462 |
-0.8740 |
| H10 |
2.7209 |
-1.5403 |
0.0000 |
|
3.0224 |
-0.8007 |
0.0000 |
| H11 |
2.5755 |
-0.0224 |
0.8830 |
|
2.4971 |
0.6308 |
0.8830 |
| H12 |
2.5755 |
-0.0224 |
-0.8830 |
|
2.4971 |
0.6308 |
-0.8830 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| N1 |
|
1.1487 |
2.6108 |
3.4766 |
4.9135 |
3.1376 |
3.1376 |
3.5174 |
3.5174 |
5.6419 |
5.2581 |
5.2581 |
| C2 |
1.1487 |
|
1.4633 |
2.4992 |
3.8465 |
2.0782 |
2.0782 |
2.7293 |
2.7293 |
4.6584 |
4.1642 |
4.1642 |
| C3 |
2.6108 |
1.4633 |
|
1.5381 |
2.5388 |
1.0910 |
1.0910 |
2.1552 |
2.1552 |
3.4885 |
2.8028 |
2.8028 |
| C4 |
3.4766 |
2.4992 |
1.5381 |
|
1.5275 |
2.1743 |
2.1743 |
1.0903 |
1.0903 |
2.1690 |
2.1761 |
2.1761 |
| C5 |
4.9135 |
3.8465 |
2.5388 |
1.5275 |
| 2.7839 |
2.7839 |
2.1614 |
2.1614 |
1.0900 |
1.0920 |
1.0920 |
| H6 |
3.1376 |
2.0782 |
1.0910 |
2.1743 |
2.7839 |
| 1.7540 |
2.5138 |
3.0635 |
3.7848 |
2.6042 |
3.1431 |
| H7 |
3.1376 |
2.0782 |
1.0910 |
2.1743 |
2.7839 |
1.7540 |
| 3.0635 |
2.5138 |
3.7848 |
3.1431 |
2.6042 |
| H8 |
3.5174 |
2.7293 |
2.1552 |
1.0903 |
2.1614 |
2.5138 |
3.0635 |
| 1.7479 |
2.4999 |
2.5232 |
3.0746 |
| H9 |
3.5174 |
2.7293 |
2.1552 |
1.0903 |
2.1614 |
3.0635 |
2.5138 |
1.7479 |
| 2.4999 |
3.0746 |
2.5232 |
| H10 |
5.6419 |
4.6584 |
3.4885 |
2.1690 |
1.0900 |
3.7848 |
3.7848 |
2.4999 |
2.4999 |
| 1.7620 |
1.7620 |
| H11 |
5.2581 |
4.1642 |
2.8028 |
2.1761 |
1.0920 |
2.6042 |
3.1431 |
2.5232 |
3.0746 |
1.7620 |
| 1.7659 |
| H12 |
5.2581 |
4.1642 |
2.8028 |
2.1761 |
1.0920 |
3.1431 |
2.6042 |
3.0746 |
2.5232 |
1.7620 |
1.7659 |
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Maximum atom distance is 5.6419Å
between atoms N1 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
176.533 |
|
C2 |
C3 |
C4 |
112.731 |
|
C3 |
C4 |
C5 |
111.822 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H6 |
108.015 |
|
C2 |
C3 |
H7 |
108.015 |
|
C3 |
C4 |
H8 |
108.971 |
|
C3 |
C4 |
H9 |
108.971 |
|
C4 |
C3 |
H6 |
110.435 |
|
C4 |
C3 |
H7 |
110.435 |
|
C4 |
C5 |
H10 |
110.816 |
|
C4 |
C5 |
H11 |
111.258 |
|
C4 |
C5 |
H12 |
111.258 |
|
C5 |
C4 |
H8 |
110.184 |
|
C5 |
C4 |
H9 |
110.184 |
|
H6 |
C3 |
H7 |
107.000 |
|
H8 |
C4 |
H9 |
106.556 |
|
H10 |
C5 |
H11 |
107.714 |
|
H10 |
C5 |
H12 |
107.714 |
|
H11 |
C5 |
H12 |
107.920 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.