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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
B1B95/6-311G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-2.5873 |
-0.0151 |
-0.0974 |
|
2.5869 |
0.0465 |
-0.0986 |
| H2 |
-1.7795 |
-1.5408 |
-0.0603 |
|
1.8158 |
-1.4980 |
-0.0580 |
| N3 |
-1.7302 |
-0.5399 |
-0.1037 |
|
1.7426 |
-0.4986 |
-0.1034 |
| O4 |
-0.5077 |
1.3487 |
0.0583 |
|
0.4754 |
1.3605 |
0.0553 |
| C5 |
-0.5571 |
0.1377 |
0.0284 |
|
0.5537 |
0.1510 |
0.0278 |
| H6 |
0.6846 |
-1.1684 |
1.1510 |
|
-0.6560 |
-1.1821 |
1.1537 |
| H7 |
0.5884 |
-1.5913 |
-0.5430 |
|
-0.5504 |
-1.6061 |
-0.5394 |
| C8 |
0.6768 |
-0.7422 |
0.1416 |
|
-0.6588 |
-0.7579 |
0.1434 |
| H9 |
2.8324 |
-0.5877 |
0.0577 |
|
-2.8176 |
-0.6551 |
0.0602 |
| H10 |
1.9903 |
0.4054 |
-1.1375 |
|
-1.9999 |
0.3554 |
-1.1374 |
| H11 |
2.0066 |
0.9029 |
0.5437 |
|
-2.0274 |
0.8558 |
0.5428 |
| C12 |
1.9534 |
0.0354 |
-0.1124 |
|
-1.9537 |
-0.0115 |
-0.1115 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
N3 |
O4 |
C5 |
H6 |
H7 |
C8 |
H9 |
H10 |
H11 |
C12 |
| H1 |
| 1.7268 |
1.0049 |
2.4917 |
2.0398 |
3.6870 |
3.5732 |
3.3526 |
5.4521 |
4.7130 |
4.7283 |
4.5409 |
| H2 |
1.7268 |
|
1.0031 |
3.1592 |
2.0783 |
2.7709 |
2.4171 |
2.5907 |
4.7109 |
4.3771 |
4.5466 |
4.0524 |
| N3 |
1.0049 |
1.0031 |
| 2.2555 |
1.3611 |
2.7930 |
2.5835 |
2.4279 |
4.5658 |
3.9755 |
4.0577 |
3.7283 |
| O4 |
2.4917 |
3.1592 |
2.2555 |
|
1.2124 |
2.9919 |
3.1948 |
2.4045 |
3.8609 |
2.9257 |
2.5993 |
2.7948 |
| C5 |
2.0398 |
2.0783 |
1.3611 |
1.2124 |
| 2.1232 |
2.1513 |
1.5197 |
3.4664 |
2.8143 |
2.7247 |
2.5165 |
| H6 |
3.6870 |
2.7709 |
2.7930 |
2.9919 |
2.1232 |
| 1.7487 |
1.0958 |
2.4791 |
3.0690 |
2.5312 |
2.1576 |
| H7 |
3.5732 |
2.4171 |
2.5835 |
3.1948 |
2.1513 |
1.7487 |
|
1.0943 |
2.5306 |
2.5111 |
3.0681 |
2.1668 |
| C8 |
3.3526 |
2.5907 |
2.4279 |
2.4045 |
1.5197 |
1.0958 |
1.0943 |
| 2.1628 |
2.1629 |
2.1533 |
1.5162 |
| H9 |
5.4521 |
4.7109 |
4.5658 |
3.8609 |
3.4664 |
2.4791 |
2.5306 |
2.1628 |
| 1.7675 |
1.7720 |
1.0908 |
| H10 |
4.7130 |
4.3771 |
3.9755 |
2.9257 |
2.8143 |
3.0690 |
2.5111 |
2.1629 |
1.7675 |
| 1.7533 |
1.0905 |
| H11 |
4.7283 |
4.5466 |
4.0577 |
2.5993 |
2.7247 |
2.5312 |
3.0681 |
2.1533 |
1.7720 |
1.7533 |
|
1.0889 |
| C12 |
4.5409 |
4.0524 |
3.7283 |
2.7948 |
2.5165 |
2.1576 |
2.1668 |
1.5162 |
1.0908 |
1.0905 |
1.0889 |
|
Maximum atom distance is 5.4521Å
between atoms H1 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N3 |
C5 |
O4 |
122.322 |
|
N3 |
C5 |
C8 |
114.760 |
|
O4 |
C5 |
C8 |
122.917 |
|
C5 |
C8 |
C12 |
111.976 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
N3 |
H2 |
118.612 |
|
H1 |
N3 |
C5 |
118.328 |
|
H2 |
N3 |
C5 |
122.331 |
|
C5 |
C8 |
H6 |
107.435 |
|
C5 |
C8 |
H7 |
109.700 |
|
H6 |
C8 |
H7 |
105.966 |
|
H6 |
C8 |
C12 |
110.349 |
|
H7 |
C8 |
C12 |
111.174 |
|
C8 |
C12 |
H9 |
111.067 |
|
C8 |
C12 |
H10 |
111.097 |
|
C8 |
C12 |
H11 |
110.416 |
|
H9 |
C12 |
H10 |
108.244 |
|
H9 |
C12 |
H11 |
108.769 |
|
H10 |
C12 |
H11 |
107.123 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.