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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
B3LYPultrafine/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-2.5930 |
-0.0518 |
-0.1314 |
|
2.5931 |
0.0121 |
-0.1378 |
| H2 |
-1.7630 |
-1.5698 |
-0.0547 |
|
1.8020 |
-1.5253 |
-0.0400 |
| N3 |
-1.7234 |
-0.5664 |
-0.1531 |
|
1.7368 |
-0.5246 |
-0.1508 |
| O4 |
-0.5434 |
1.3579 |
0.0799 |
|
0.5091 |
1.3720 |
0.0616 |
| C5 |
-0.5624 |
0.1366 |
0.0407 |
|
0.5589 |
0.1513 |
0.0375 |
| H6 |
0.7332 |
-1.0396 |
1.2583 |
|
-0.7036 |
-1.0420 |
1.2731 |
| H7 |
0.5967 |
-1.6418 |
-0.3873 |
|
-0.5559 |
-1.6611 |
-0.3652 |
| C8 |
0.6922 |
-0.7229 |
0.2058 |
|
-0.6731 |
-0.7375 |
0.2166 |
| H9 |
2.8544 |
-0.5658 |
0.0565 |
|
-2.8391 |
-0.6370 |
0.0713 |
| H10 |
1.9785 |
0.2939 |
-1.2253 |
|
-1.9883 |
0.2286 |
-1.2235 |
| H11 |
2.0255 |
0.9713 |
0.4032 |
|
-2.0484 |
0.9248 |
0.3967 |
| C12 |
1.9667 |
0.0372 |
-0.1610 |
|
-1.9674 |
-0.0145 |
-0.1560 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
N3 |
O4 |
C5 |
H6 |
H7 |
C8 |
H9 |
H10 |
H11 |
C12 |
| H1 |
| 1.7318 |
1.0107 |
2.4965 |
2.0465 |
3.7376 |
3.5731 |
3.3699 |
5.4748 |
4.7132 |
4.7606 |
4.5606 |
| H2 |
1.7318 |
|
1.0090 |
3.1744 |
2.0886 |
2.8698 |
2.3841 |
2.6101 |
4.7266 |
4.3408 |
4.5847 |
4.0625 |
| N3 |
1.0107 |
1.0090 |
| 2.2693 |
1.3711 |
2.8724 |
2.5679 |
2.4471 |
4.5826 |
3.9489 |
4.0900 |
3.7391 |
| O4 |
2.4965 |
3.1744 |
2.2693 |
|
1.2220 |
2.9607 |
3.2428 |
2.4232 |
3.9046 |
3.0324 |
2.6179 |
2.8465 |
| C5 |
2.0465 |
2.0886 |
1.3711 |
1.2220 |
| 2.1317 |
2.1655 |
1.5297 |
3.4883 |
2.8432 |
2.7432 |
2.5391 |
| H6 |
3.7376 |
2.8698 |
2.8724 |
2.9607 |
2.1317 |
| 1.7576 |
1.0999 |
2.4837 |
3.0818 |
2.5387 |
2.1668 |
| H7 |
3.5731 |
2.3841 |
2.5679 |
3.2428 |
2.1655 |
1.7576 |
|
1.0978 |
2.5401 |
2.5217 |
3.0814 |
2.1788 |
| C8 |
3.3699 |
2.6101 |
2.4471 |
2.4232 |
1.5297 |
1.0999 |
1.0978 |
| 2.1731 |
2.1764 |
2.1650 |
1.5286 |
| H9 |
5.4748 |
4.7266 |
4.5826 |
3.9046 |
3.4883 |
2.4837 |
2.5401 |
2.1731 |
| 1.7747 |
1.7805 |
1.0950 |
| H10 |
4.7132 |
4.3408 |
3.9489 |
3.0324 |
2.8432 |
3.0818 |
2.5217 |
2.1764 |
1.7747 |
| 1.7644 |
1.0950 |
| H11 |
4.7606 |
4.5847 |
4.0900 |
2.6179 |
2.7432 |
2.5387 |
3.0814 |
2.1650 |
1.7805 |
1.7644 |
|
1.0928 |
| C12 |
4.5606 |
4.0625 |
3.7391 |
2.8465 |
2.5391 |
2.1668 |
2.1788 |
1.5286 |
1.0950 |
1.0950 |
1.0928 |
|
Maximum atom distance is 5.4748Å
between atoms H1 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N3 |
C5 |
O4 |
122.016 |
|
N3 |
C5 |
C8 |
114.937 |
|
O4 |
C5 |
C8 |
123.047 |
|
C5 |
C8 |
C12 |
112.242 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
N3 |
H2 |
118.067 |
|
H1 |
N3 |
C5 |
117.673 |
|
H2 |
N3 |
C5 |
121.962 |
|
C5 |
C8 |
H6 |
107.195 |
|
C5 |
C8 |
H7 |
109.919 |
|
H6 |
C8 |
H7 |
106.212 |
|
H6 |
C8 |
C12 |
109.978 |
|
H7 |
C8 |
C12 |
111.046 |
|
C8 |
C12 |
H9 |
110.762 |
|
C8 |
C12 |
H10 |
111.027 |
|
C8 |
C12 |
H11 |
110.246 |
|
H9 |
C12 |
H10 |
108.263 |
|
H9 |
C12 |
H11 |
108.940 |
|
H10 |
C12 |
H11 |
107.508 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.