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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 CH2CHCONH2 (Acrylamide)
1A CS
1910171554
InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5) INChIKey=HRPVXLWXLXDGHG-UHFFFAOYSA-N
G2
This model chemistry uses a geometry from
MP2=FULL/6-31G*
Point group is C1
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
0.7952 |
-0.6580 |
-0.0225 |
| C2 |
-0.4736 |
0.1258 |
-0.0055 |
| N3 |
-1.6121 |
-0.6378 |
-0.0306 |
| O4 |
-0.5074 |
1.3551 |
-0.0057 |
| C5 |
1.9724 |
-0.0268 |
0.0192 |
| H6 |
0.7400 |
-1.7434 |
-0.0718 |
| H7 |
-2.4866 |
-0.1497 |
0.1128 |
| H8 |
-1.5867 |
-1.6201 |
0.2010 |
| H9 |
2.0002 |
1.0569 |
0.0621 |
| H10 |
2.9131 |
-0.5659 |
0.0082 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4915 |
2.4073 |
2.3978 |
1.3364 |
1.0879 |
3.3236 |
2.5785 |
2.0977 |
2.1201 |
| C2 |
1.4915 |
|
1.3710 |
1.2297 |
2.4509 |
2.2297 |
2.0351 |
2.0808 |
2.6441 |
3.4567 |
| N3 |
2.4073 |
1.3710 |
| 2.2786 |
3.6365 |
2.5993 |
1.0117 |
1.0096 |
3.9911 |
4.5259 |
| O4 |
2.3978 |
1.2297 |
2.2786 |
| 2.8390 |
3.3408 |
2.4891 |
3.1716 |
2.5262 |
3.9231 |
| C5 |
1.3364 |
2.4509 |
3.6365 |
2.8390 |
| 2.1152 |
4.4617 |
3.9037 |
1.0849 |
1.0843 |
| H6 |
1.0879 |
2.2297 |
2.5993 |
3.3408 |
2.1152 |
| 3.6034 |
2.3459 |
3.0738 |
2.4729 |
| H7 |
3.3236 |
2.0351 |
1.0117 |
2.4891 |
4.4617 |
3.6034 |
| 1.7261 |
4.6465 |
5.4167 |
| H8 |
2.5785 |
2.0808 |
1.0096 |
3.1716 |
3.9037 |
2.3459 |
1.7261 |
| 4.4779 |
4.6256 |
| H9 |
2.0977 |
2.6441 |
3.9911 |
2.5262 |
1.0849 |
3.0738 |
4.6465 |
4.4779 |
| 1.8628 |
| H10 |
2.1201 |
3.4567 |
4.5259 |
3.9231 |
1.0843 |
2.4729 |
5.4167 |
4.6256 |
1.8628 |
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Maximum atom distance is 5.4167Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.