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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 C3H7NO (Propanamide)
1A' C1
1910171554
InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5) INChIKey=QLNJFJADRCOGBJ-UHFFFAOYSA-N
B3LYP/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-2.5771 |
-0.1061 |
-0.2630 |
|
2.5787 |
-0.0440 |
-0.2657 |
| H2 |
-1.7017 |
-1.6050 |
-0.1888 |
|
1.7413 |
-1.5635 |
-0.1740 |
| N3 |
-1.7004 |
-0.5978 |
-0.1678 |
|
1.7147 |
-0.5566 |
-0.1639 |
| O4 |
-0.5836 |
1.3580 |
0.0921 |
|
0.5493 |
1.3732 |
0.0766 |
| C5 |
-0.5646 |
0.1330 |
0.0562 |
|
0.5612 |
0.1477 |
0.0539 |
| H6 |
0.7816 |
-0.8436 |
1.3707 |
|
-0.7584 |
-0.8481 |
1.3809 |
| H7 |
0.6102 |
-1.6743 |
-0.1701 |
|
-0.5680 |
-1.6909 |
-0.1511 |
| C8 |
0.7067 |
-0.6815 |
0.2866 |
|
-0.6890 |
-0.6960 |
0.2950 |
| H9 |
2.8597 |
-0.5347 |
0.0444 |
|
-2.8453 |
-0.6061 |
0.0544 |
| H10 |
1.9384 |
0.1473 |
-1.3086 |
|
-1.9431 |
0.0842 |
-1.3073 |
| H11 |
2.0344 |
1.0312 |
0.2176 |
|
-2.0594 |
0.9819 |
0.2094 |
| C12 |
1.9622 |
0.0329 |
-0.2201 |
|
-1.9627 |
-0.0189 |
-0.2176 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
N3 |
O4 |
C5 |
H6 |
H7 |
C8 |
H9 |
H10 |
H11 |
C12 |
| H1 |
| 1.7374 |
1.0097 |
2.4988 |
2.0516 |
3.8071 |
3.5535 |
3.3789 |
5.4624 |
4.6420 |
4.7739 |
4.5417 |
| H2 |
1.7374 |
|
1.0074 |
3.1793 |
2.0912 |
3.0295 |
2.3130 |
2.6228 |
4.6911 |
4.1922 |
4.5905 |
4.0134 |
| N3 |
1.0097 |
1.0074 |
| 2.2672 |
1.3690 |
2.9304 |
2.5491 |
2.4511 |
4.5655 |
3.8856 |
4.0928 |
3.7169 |
| O4 |
2.4988 |
3.1793 |
2.2672 |
|
1.2257 |
2.8889 |
3.2694 |
2.4212 |
3.9295 |
3.1287 |
2.6413 |
2.8870 |
| C5 |
2.0516 |
2.0912 |
1.3690 |
1.2257 |
| 2.1199 |
2.1674 |
1.5274 |
3.4889 |
2.8510 |
2.7546 |
2.5439 |
| H6 |
3.8071 |
3.0295 |
2.9304 |
2.8889 |
2.1199 |
| 1.7588 |
1.0987 |
2.4846 |
3.0821 |
2.5326 |
2.1663 |
| H7 |
3.5535 |
2.3130 |
2.5491 |
3.2694 |
2.1674 |
1.7588 |
|
1.0970 |
2.5308 |
2.5256 |
3.0819 |
2.1782 |
| C8 |
3.3789 |
2.6228 |
2.4511 |
2.4212 |
1.5274 |
1.0987 |
1.0970 |
| 2.1715 |
2.1792 |
2.1681 |
1.5308 |
| H9 |
5.4624 |
4.6911 |
4.5655 |
3.9295 |
3.4889 |
2.4846 |
2.5308 |
2.1715 |
| 1.7733 |
1.7786 |
1.0944 |
| H10 |
4.6420 |
4.1922 |
3.8856 |
3.1287 |
2.8510 |
3.0821 |
2.5256 |
2.1792 |
1.7733 |
| 1.7663 |
1.0947 |
| H11 |
4.7739 |
4.5905 |
4.0928 |
2.6413 |
2.7546 |
2.5326 |
3.0819 |
2.1681 |
1.7786 |
1.7663 |
|
1.0924 |
| C12 |
4.5417 |
4.0134 |
3.7169 |
2.8870 |
2.5439 |
2.1663 |
2.1782 |
1.5308 |
1.0944 |
1.0947 |
1.0924 |
|
Maximum atom distance is 5.4624Å
between atoms H1 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N3 |
C5 |
O4 |
121.700 |
|
N3 |
C5 |
C8 |
115.506 |
|
O4 |
C5 |
C8 |
122.781 |
|
C5 |
C8 |
C12 |
112.573 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
N3 |
H2 |
118.936 |
|
H1 |
N3 |
C5 |
118.414 |
|
H2 |
N3 |
C5 |
122.557 |
|
C5 |
C8 |
H6 |
106.511 |
|
C5 |
C8 |
H7 |
110.277 |
|
H6 |
C8 |
H7 |
106.454 |
|
H6 |
C8 |
C12 |
109.854 |
|
H7 |
C8 |
C12 |
110.897 |
|
C8 |
C12 |
H9 |
110.521 |
|
C8 |
C12 |
H10 |
111.106 |
|
C8 |
C12 |
H11 |
110.367 |
|
H9 |
C12 |
H10 |
108.199 |
|
H9 |
C12 |
H11 |
108.841 |
|
H10 |
C12 |
H11 |
107.718 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.