|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C3H7NO (Propanamide)
1A' C1
1910171554
InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5) INChIKey=QLNJFJADRCOGBJ-UHFFFAOYSA-N
B3LYP/3-21G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
2.6074 |
-0.0069 |
0.1208 |
|
-2.6061 |
-0.0712 |
0.1281 |
| H2 |
1.7919 |
-1.5497 |
0.1094 |
|
-1.7518 |
-1.5929 |
0.1336 |
| N3 |
1.7457 |
-0.5393 |
0.0762 |
|
-1.7313 |
-0.5822 |
0.0878 |
| O4 |
0.4895 |
1.3757 |
-0.0512 |
|
-0.5243 |
1.3621 |
-0.0669 |
| C5 |
0.5589 |
0.1388 |
-0.0239 |
|
-0.5623 |
0.1243 |
-0.0241 |
| H6 |
-0.6784 |
-1.2194 |
-1.1306 |
|
0.7062 |
-1.2159 |
-1.1172 |
| H7 |
-0.5859 |
-1.5928 |
0.5954 |
|
0.6274 |
-1.5700 |
0.6135 |
| C8 |
-0.6735 |
-0.7719 |
-0.1267 |
|
0.6925 |
-0.7561 |
-0.1189 |
| H9 |
-2.8464 |
-0.5645 |
-0.1325 |
|
2.8594 |
-0.4941 |
-0.1334 |
| H10 |
-2.0252 |
0.3675 |
1.1414 |
|
2.0181 |
0.4327 |
1.1311 |
| H11 |
-1.9445 |
0.9270 |
-0.5295 |
|
1.9192 |
0.9691 |
-0.5464 |
| C12 |
-1.9612 |
0.0346 |
0.1009 |
|
1.9599 |
0.0853 |
0.0950 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
N3 |
O4 |
C5 |
H6 |
H7 |
C8 |
H9 |
H10 |
H11 |
C12 |
| H1 |
| 1.7451 |
1.0139 |
2.5351 |
2.0588 |
3.7192 |
3.5969 |
3.3780 |
5.4881 |
4.7585 |
4.6920 |
4.5688 |
| H2 |
1.7451 |
|
1.0119 |
3.2062 |
2.0949 |
2.7836 |
2.4273 |
2.5959 |
4.7479 |
4.3944 |
4.5280 |
4.0737 |
| N3 |
1.0139 |
1.0119 |
| 2.2938 |
1.3705 |
2.7919 |
2.6107 |
2.4388 |
4.5968 |
4.0220 |
4.0168 |
3.7511 |
| O4 |
2.5351 |
3.2062 |
2.2938 |
|
1.2391 |
3.0436 |
3.2228 |
2.4434 |
3.8599 |
2.9601 |
2.5208 |
2.7978 |
| C5 |
2.0588 |
2.0949 |
1.3705 |
1.2391 |
| 2.1448 |
2.1662 |
1.5358 |
3.4788 |
2.8439 |
2.6728 |
2.5253 |
| H6 |
3.7192 |
2.7836 |
2.7919 |
3.0436 |
2.1448 |
| 1.7683 |
1.0991 |
2.4749 |
3.0812 |
2.5635 |
2.1759 |
| H7 |
3.5969 |
2.4273 |
2.6107 |
3.2228 |
2.1662 |
1.7683 |
|
1.0968 |
2.5878 |
2.4925 |
3.0758 |
2.1873 |
| C8 |
3.3780 |
2.5959 |
2.4388 |
2.4434 |
1.5358 |
1.0991 |
1.0968 |
| 2.1827 |
2.1756 |
2.1596 |
1.5363 |
| H9 |
5.4881 |
4.7479 |
4.5968 |
3.8599 |
3.4788 |
2.4749 |
2.5878 |
2.1827 |
| 1.7792 |
1.7876 |
1.0940 |
| H10 |
4.7585 |
4.3944 |
4.0220 |
2.9601 |
2.8439 |
3.0812 |
2.4925 |
2.1756 |
1.7792 |
| 1.7639 |
1.0944 |
| H11 |
4.6920 |
4.5280 |
4.0168 |
2.5208 |
2.6728 |
2.5635 |
3.0758 |
2.1596 |
1.7876 |
1.7639 |
|
1.0927 |
| C12 |
4.5688 |
4.0737 |
3.7511 |
2.7978 |
2.5253 |
2.1759 |
2.1873 |
1.5363 |
1.0940 |
1.0944 |
1.0927 |
|
Maximum atom distance is 5.4881Å
between atoms H1 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N3 |
C5 |
O4 |
122.956 |
|
N3 |
C5 |
C8 |
113.979 |
|
O4 |
C5 |
C8 |
123.055 |
|
C5 |
C8 |
C12 |
110.576 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
N3 |
H2 |
118.953 |
|
H1 |
N3 |
C5 |
118.641 |
|
H2 |
N3 |
C5 |
122.406 |
|
C5 |
C8 |
H6 |
107.821 |
|
C5 |
C8 |
H7 |
109.612 |
|
H6 |
C8 |
H7 |
107.273 |
|
H6 |
C8 |
C12 |
110.200 |
|
H7 |
C8 |
C12 |
111.244 |
|
C8 |
C12 |
H9 |
111.048 |
|
C8 |
C12 |
H10 |
110.458 |
|
C8 |
C12 |
H11 |
109.299 |
|
H9 |
C12 |
H10 |
108.788 |
|
H9 |
C12 |
H11 |
109.664 |
|
H10 |
C12 |
H11 |
107.512 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.