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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
HSEh1PBE/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.9549 |
0.0364 |
-0.1417 |
|
1.9554 |
-0.0118 |
-0.1383 |
| C2 |
-0.6836 |
-0.7318 |
0.1799 |
|
0.6652 |
-0.7479 |
0.1828 |
| C3 |
0.5581 |
0.1359 |
0.0353 |
|
-0.5547 |
0.1496 |
0.0340 |
| O4 |
0.5246 |
1.3531 |
0.0718 |
|
-0.4914 |
1.3657 |
0.0677 |
| N5 |
1.7224 |
-0.5532 |
-0.1320 |
|
-1.7352 |
-0.5111 |
-0.1338 |
| H6 |
-2.8411 |
-0.5728 |
0.0608 |
|
2.8261 |
-0.6421 |
0.0672 |
| H7 |
-2.0062 |
0.9482 |
0.4581 |
|
2.0281 |
0.8998 |
0.4595 |
| H8 |
-1.9766 |
0.3358 |
-1.1940 |
|
1.9863 |
0.2844 |
-1.1912 |
| H9 |
-0.5896 |
-1.6252 |
-0.4509 |
|
0.5504 |
-1.6402 |
-0.4460 |
| H10 |
-0.7106 |
-1.0921 |
1.2182 |
|
0.6815 |
-1.1063 |
1.2220 |
| H11 |
1.7666 |
-1.5566 |
-0.0636 |
|
-1.8041 |
-1.5130 |
-0.0631 |
| H12 |
2.5859 |
-0.0324 |
-0.1190 |
|
-2.5858 |
0.0307 |
-0.1236 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
N5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5197 |
2.5212 |
2.8155 |
3.7243 |
1.0943 |
1.0926 |
1.0942 |
2.1727 |
2.1612 |
4.0488 |
4.5414 |
| C2 |
1.5197 |
|
1.5217 |
2.4121 |
2.4328 |
2.1666 |
2.1561 |
2.1677 |
1.0977 |
1.0994 |
2.5968 |
3.3569 |
| C3 |
2.5212 |
1.5217 |
|
1.2182 |
1.3632 |
3.4724 |
2.7230 |
2.8241 |
2.1575 |
2.1252 |
2.0820 |
2.0406 |
| O4 |
2.8155 |
2.4121 |
1.2182 |
| 2.2606 |
3.8778 |
2.5920 |
2.9821 |
3.2225 |
2.9696 |
3.1666 |
2.4910 |
| N5 |
3.7243 |
2.4328 |
1.3632 |
2.2606 |
| 4.5676 |
4.0627 |
3.9498 |
2.5683 |
2.8342 |
1.0067 |
1.0085 |
| H6 |
1.0943 |
2.1666 |
3.4724 |
3.8778 |
4.5676 |
| 1.7800 |
1.7741 |
2.5374 |
2.4796 |
4.7132 |
5.4568 |
| H7 |
1.0926 |
2.1561 |
2.7230 |
2.5920 |
4.0627 |
1.7800 |
| 1.7622 |
3.0749 |
2.5336 |
4.5585 |
4.7310 |
| H8 |
1.0942 |
2.1677 |
2.8241 |
2.9821 |
3.9498 |
1.7741 |
1.7622 |
| 2.5142 |
3.0757 |
4.3440 |
4.7019 |
| H9 |
2.1727 |
1.0977 |
2.1575 |
3.2225 |
2.5683 |
2.5374 |
3.0749 |
2.5142 |
| 1.7563 |
2.3888 |
3.5680 |
| H10 |
2.1612 |
1.0994 |
2.1252 |
2.9696 |
2.8342 |
2.4796 |
2.5336 |
3.0757 |
1.7563 |
| 2.8275 |
3.7119 |
| H11 |
4.0488 |
2.5968 |
2.0820 |
3.1666 |
1.0067 |
4.7132 |
4.5585 |
4.3440 |
2.3888 |
2.8275 |
| 1.7314 |
| H12 |
4.5414 |
3.3569 |
2.0406 |
2.4910 |
1.0085 |
5.4568 |
4.7310 |
4.7019 |
3.5680 |
3.7119 |
1.7314 |
|
Maximum atom distance is 5.4568Å
between atoms H6 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N3 |
C5 |
O4 |
27.145 |
|
N3 |
C5 |
C8 |
28.283 |
|
O4 |
C5 |
C8 |
48.563 |
|
C5 |
C8 |
C12 |
8.941 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
N3 |
H2 |
33.984 |
|
H1 |
N3 |
C5 |
145.361 |
|
H2 |
N3 |
C5 |
114.861 |
|
C5 |
C8 |
H6 |
98.681 |
|
C5 |
C8 |
H7 |
80.904 |
|
H6 |
C8 |
H7 |
60.443 |
|
H6 |
C8 |
C12 |
105.727 |
|
H7 |
C8 |
C12 |
80.166 |
|
C8 |
C12 |
H9 |
31.797 |
|
C8 |
C12 |
H10 |
40.794 |
|
C8 |
C12 |
H11 |
67.482 |
|
H9 |
C12 |
H10 |
27.830 |
|
H9 |
C12 |
H11 |
35.788 |
|
H10 |
C12 |
H11 |
46.910 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.