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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 CH2CHCONH2 (Acrylamide)
1A CS
1910171554
InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5) INChIKey=HRPVXLWXLXDGHG-UHFFFAOYSA-N
mPW1PW91/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7975 |
-0.6493 |
0.0002 |
|
0.8167 |
0.6250 |
0.0003 |
| C2 |
-0.4757 |
0.1277 |
0.0001 |
|
-0.4794 |
-0.1133 |
0.0001 |
| N3 |
-1.6059 |
-0.6355 |
-0.0004 |
|
-1.5861 |
0.6835 |
-0.0004 |
| O4 |
-0.5162 |
1.3482 |
0.0001 |
|
-0.5566 |
-1.3320 |
0.0001 |
| C5 |
1.9752 |
-0.0245 |
-0.0001 |
|
1.9750 |
-0.0350 |
-0.0001 |
| H6 |
0.7413 |
-1.7397 |
0.0006 |
|
0.7934 |
1.7166 |
0.0007 |
| H7 |
-2.4991 |
-0.1702 |
0.0005 |
|
-2.4929 |
0.2454 |
0.0004 |
| H8 |
-1.5770 |
-1.6404 |
0.0004 |
|
-1.5268 |
1.6872 |
0.0004 |
| H9 |
2.0095 |
1.0646 |
-0.0007 |
|
1.9766 |
-1.1247 |
-0.0007 |
| H10 |
2.9143 |
-0.5750 |
-0.0001 |
|
2.9303 |
0.4870 |
-0.0001 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4916 |
2.4035 |
2.3908 |
1.3331 |
1.0919 |
3.3313 |
2.5730 |
2.0991 |
2.1181 |
| C2 |
1.4916 |
|
1.3637 |
1.2211 |
2.4556 |
2.2290 |
2.0452 |
2.0830 |
2.6560 |
3.4621 |
| N3 |
2.4035 |
1.3637 |
| 2.2633 |
3.6329 |
2.5940 |
1.0071 |
1.0054 |
3.9952 |
4.5206 |
| O4 |
2.3908 |
1.2211 |
2.2633 |
| 2.8446 |
3.3341 |
2.4975 |
3.1713 |
2.5416 |
3.9328 |
| C5 |
1.3331 |
2.4556 |
3.6329 |
2.8446 |
| 2.1129 |
4.4767 |
3.9024 |
1.0897 |
1.0885 |
| H6 |
1.0919 |
2.2290 |
2.5940 |
3.3341 |
2.1129 |
| 3.6005 |
2.3204 |
3.0778 |
2.4654 |
| H7 |
3.3313 |
2.0452 |
1.0071 |
2.4975 |
4.4767 |
3.6005 |
| 1.7355 |
4.6747 |
5.4285 |
| H8 |
2.5730 |
2.0830 |
1.0054 |
3.1713 |
3.9024 |
2.3204 |
1.7355 |
| 4.4922 |
4.6159 |
| H9 |
2.0991 |
2.6560 |
3.9952 |
2.5416 |
1.0897 |
3.0778 |
4.6747 |
4.4922 |
| 1.8727 |
| H10 |
2.1181 |
3.4621 |
4.5206 |
3.9328 |
1.0885 |
2.4654 |
5.4285 |
4.6159 |
1.8727 |
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Maximum atom distance is 5.4285Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
114.577 |
|
C1 |
C2 |
O4 |
123.294 |
|
C2 |
C1 |
C5 |
120.661 |
|
N3 |
C2 |
O4 |
122.130 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H9 |
119.751 |
|
C1 |
C5 |
H10 |
121.677 |
|
C2 |
C1 |
H6 |
118.444 |
|
C2 |
N3 |
H7 |
118.456 |
|
C2 |
N3 |
H8 |
122.379 |
|
C5 |
C1 |
H6 |
120.895 |
|
H7 |
N3 |
H8 |
119.165 |
|
H9 |
C5 |
H10 |
118.572 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.