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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
PBEPBE/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7997 |
-0.6605 |
-0.0101 |
|
-0.8192 |
0.6361 |
-0.0101 |
| C2 |
0.4769 |
0.1290 |
-0.0027 |
|
0.4805 |
-0.1146 |
-0.0028 |
| N3 |
1.6188 |
-0.6403 |
-0.0256 |
|
1.5988 |
0.6888 |
-0.0256 |
| O4 |
0.5112 |
1.3622 |
-0.0009 |
|
0.5520 |
-1.3462 |
-0.0009 |
| C5 |
-1.9845 |
-0.0268 |
0.0089 |
|
-1.9844 |
-0.0331 |
0.0090 |
| H6 |
-0.7453 |
-1.7625 |
-0.0322 |
|
-0.7981 |
1.7392 |
-0.0322 |
| H7 |
2.5126 |
-0.1589 |
0.0799 |
|
2.5067 |
0.2346 |
0.0798 |
| H8 |
1.5914 |
-1.6473 |
0.1287 |
|
1.5410 |
1.6945 |
0.1287 |
| H9 |
-1.9975 |
1.0744 |
0.0273 |
|
-1.9642 |
-1.1341 |
0.0273 |
| H10 |
-2.9388 |
-0.5722 |
0.0055 |
|
-2.9547 |
0.4834 |
0.0055 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5010 |
2.4187 |
2.4104 |
1.3438 |
1.1035 |
3.3512 |
2.5904 |
2.1086 |
2.1410 |
| C2 |
1.5010 |
|
1.3771 |
1.2337 |
2.4663 |
2.2522 |
2.0576 |
2.1011 |
2.6489 |
3.4869 |
| N3 |
2.4187 |
1.3771 |
| 2.2886 |
3.6553 |
2.6169 |
1.0206 |
1.0191 |
4.0026 |
4.5582 |
| O4 |
2.4104 |
1.2337 |
2.2886 |
| 2.8561 |
3.3680 |
2.5152 |
3.2001 |
2.5252 |
3.9553 |
| C5 |
1.3438 |
2.4663 |
3.6553 |
2.8561 |
| 2.1331 |
4.4996 |
3.9278 |
1.1014 |
1.0992 |
| H6 |
1.1035 |
2.2522 |
2.6169 |
3.3680 |
2.1331 |
| 3.6328 |
2.3451 |
3.1015 |
2.4959 |
| H7 |
3.3512 |
2.0576 |
1.0206 |
2.5152 |
4.4996 |
3.6328 |
| 1.7510 |
4.6759 |
5.4675 |
| H8 |
2.5904 |
2.1011 |
1.0191 |
3.2001 |
3.9278 |
2.3451 |
1.7510 |
| 4.5053 |
4.6576 |
| H9 |
2.1086 |
2.6489 |
4.0026 |
2.5252 |
1.1014 |
3.1015 |
4.6759 |
4.5053 |
| 1.8968 |
| H10 |
2.1410 |
3.4869 |
4.5582 |
3.9553 |
1.0992 |
2.4959 |
5.4675 |
4.6576 |
1.8968 |
|
Maximum atom distance is 5.4675Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
114.285 |
|
C1 |
C2 |
O4 |
123.330 |
|
C2 |
C1 |
C5 |
120.110 |
|
N3 |
C2 |
O4 |
122.372 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H9 |
118.828 |
|
C1 |
C5 |
H10 |
122.099 |
|
C2 |
C1 |
H6 |
118.911 |
|
C2 |
N3 |
H7 |
117.450 |
|
C2 |
N3 |
H8 |
121.815 |
|
C5 |
C1 |
H6 |
120.978 |
|
H7 |
N3 |
H8 |
118.292 |
|
H9 |
C5 |
H10 |
119.073 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.