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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
QCISD/3-21G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.9774 |
0.0342 |
0.0002 |
|
1.9776 |
-0.0141 |
0.0037 |
| C2 |
-0.6683 |
-0.7920 |
-0.0002 |
|
0.6487 |
-0.8081 |
0.0029 |
| C3 |
0.5624 |
0.1394 |
-0.0001 |
|
-0.5588 |
0.1531 |
-0.0014 |
| O4 |
0.4708 |
1.3836 |
-0.0001 |
|
-0.4369 |
1.3947 |
-0.0042 |
| N5 |
1.7706 |
-0.5266 |
0.0003 |
|
-1.7830 |
-0.4832 |
-0.0017 |
| H6 |
-2.8521 |
-0.6307 |
-0.0001 |
|
2.8358 |
-0.7001 |
0.0066 |
| H7 |
-2.0148 |
0.6795 |
0.8866 |
|
2.0292 |
0.6323 |
0.8887 |
| H8 |
-2.0148 |
0.6802 |
-0.8858 |
|
2.0323 |
0.6287 |
-0.8837 |
| H9 |
-0.6192 |
-1.4411 |
-0.8889 |
|
0.5854 |
-1.4580 |
-0.8843 |
| H10 |
-0.6191 |
-1.4417 |
0.8881 |
|
0.5821 |
-1.4543 |
0.8926 |
| H11 |
1.8328 |
-1.5366 |
-0.0004 |
|
-1.8697 |
-1.4913 |
-0.0001 |
| H12 |
2.6257 |
0.0180 |
-0.0000 |
|
-2.6244 |
0.0821 |
-0.0049 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
N5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5480 |
2.5419 |
2.7954 |
3.7897 |
1.0987 |
1.0971 |
1.0971 |
2.1935 |
2.1935 |
4.1212 |
4.6031 |
| C2 |
1.5480 |
|
1.5434 |
2.4558 |
2.4533 |
2.1897 |
2.1829 |
2.1829 |
1.1016 |
1.1016 |
2.6095 |
3.3921 |
| C3 |
2.5419 |
1.5434 |
|
1.2476 |
1.3796 |
3.5002 |
2.7784 |
2.7783 |
2.1643 |
2.1644 |
2.1030 |
2.0668 |
| O4 |
2.7954 |
2.4558 |
1.2476 |
| 2.3105 |
3.8857 |
2.7313 |
2.7308 |
3.1556 |
3.1559 |
3.2222 |
2.5511 |
| N5 |
3.7897 |
2.4533 |
1.3796 |
2.3105 |
| 4.6239 |
4.0706 |
4.0707 |
2.7090 |
2.7086 |
1.0119 |
1.0137 |
| H6 |
1.0987 |
2.1897 |
3.5002 |
3.8857 |
4.6239 |
| 1.7900 |
1.7899 |
2.5362 |
2.5363 |
4.7716 |
5.5160 |
| H7 |
1.0971 |
2.1829 |
2.7784 |
2.7313 |
4.0706 |
1.7900 |
| 1.7724 |
3.0979 |
2.5392 |
4.5278 |
4.7705 |
| H8 |
1.0971 |
2.1829 |
2.7783 |
2.7308 |
4.0707 |
1.7899 |
1.7724 |
| 2.5392 |
3.0979 |
4.5279 |
4.7704 |
| H9 |
2.1935 |
1.1016 |
2.1643 |
3.1556 |
2.7090 |
2.5362 |
3.0979 |
2.5392 |
| 1.7769 |
2.6098 |
3.6672 |
| H10 |
2.1935 |
1.1016 |
2.1644 |
3.1559 |
2.7086 |
2.5363 |
2.5392 |
3.0979 |
1.7769 |
| 2.6096 |
3.6672 |
| H11 |
4.1212 |
2.6095 |
2.1030 |
3.2222 |
1.0119 |
4.7716 |
4.5278 |
4.5279 |
2.6098 |
2.6096 |
| 1.7451 |
| H12 |
4.6031 |
3.3921 |
2.0668 |
2.5511 |
1.0137 |
5.5160 |
4.7705 |
4.7704 |
3.6672 |
3.6672 |
1.7451 |
|
Maximum atom distance is 5.5160Å
between atoms H6 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N3 |
C5 |
O4 |
26.903 |
|
N3 |
C5 |
C8 |
16.754 |
|
O4 |
C5 |
C8 |
39.801 |
|
C5 |
C8 |
C12 |
9.549 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
N3 |
H2 |
34.749 |
|
H1 |
N3 |
C5 |
148.766 |
|
H2 |
N3 |
C5 |
114.018 |
|
C5 |
C8 |
H6 |
96.325 |
|
C5 |
C8 |
H7 |
77.421 |
|
H6 |
C8 |
H7 |
60.325 |
|
H6 |
C8 |
C12 |
105.159 |
|
H7 |
C8 |
C12 |
79.296 |
|
C8 |
C12 |
H9 |
31.734 |
|
C8 |
C12 |
H10 |
40.493 |
|
C8 |
C12 |
H11 |
71.437 |
|
H9 |
C12 |
H10 |
28.042 |
|
H9 |
C12 |
H11 |
40.841 |
|
H10 |
C12 |
H11 |
40.837 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.