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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
B3LYP/CEP-121G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.8117 |
-0.6576 |
-0.0219 |
|
-0.7792 |
0.6959 |
-0.0219 |
| C2 |
0.4638 |
0.1502 |
-0.0095 |
|
0.4560 |
-0.1723 |
-0.0095 |
| N3 |
1.6230 |
-0.6086 |
-0.0410 |
|
1.6504 |
0.5300 |
-0.0409 |
| O4 |
0.4893 |
1.3812 |
-0.0055 |
|
0.4224 |
-1.4031 |
-0.0055 |
| C5 |
-2.0065 |
-0.0471 |
0.0188 |
|
-2.0019 |
0.1433 |
0.0188 |
| H6 |
-0.7369 |
-1.7459 |
-0.0656 |
|
-0.6523 |
1.7793 |
-0.0656 |
| H7 |
2.4940 |
-0.1121 |
0.1075 |
|
2.4965 |
-0.0078 |
0.1076 |
| H8 |
1.6073 |
-1.5970 |
0.1765 |
|
1.6821 |
1.5180 |
0.1765 |
| H9 |
-2.0601 |
1.0397 |
0.0573 |
|
-2.1077 |
-0.9396 |
0.0572 |
| H10 |
-2.9376 |
-0.6107 |
0.0124 |
|
-2.9049 |
0.7511 |
0.0123 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5098 |
2.4353 |
2.4186 |
1.3423 |
1.0917 |
3.3529 |
2.6025 |
2.1085 |
2.1267 |
| C2 |
1.5098 |
|
1.3859 |
1.2313 |
2.4783 |
2.2450 |
2.0504 |
2.0964 |
2.6769 |
3.4855 |
| N3 |
2.4353 |
1.3859 |
| 2.2904 |
3.6731 |
2.6198 |
1.0135 |
1.0121 |
4.0364 |
4.5610 |
| O4 |
2.4186 |
1.2313 |
2.2904 |
| 2.8756 |
3.3595 |
2.5023 |
3.1863 |
2.5730 |
3.9638 |
| C5 |
1.3423 |
2.4783 |
3.6731 |
2.8756 |
| 2.1224 |
4.5018 |
3.9353 |
1.0888 |
1.0885 |
| H6 |
1.0917 |
2.2450 |
2.6198 |
3.3595 |
2.1224 |
| 3.6247 |
2.3614 |
3.0864 |
2.4774 |
| H7 |
3.3529 |
2.0504 |
1.0135 |
2.5023 |
4.5018 |
3.6247 |
| 1.7309 |
4.6978 |
5.4553 |
| H8 |
2.6025 |
2.0964 |
1.0121 |
3.1863 |
3.9353 |
2.3614 |
1.7309 |
| 4.5185 |
4.6536 |
| H9 |
2.1085 |
2.6769 |
4.0364 |
2.5730 |
1.0888 |
3.0864 |
4.6978 |
4.5185 |
| 1.8698 |
| H10 |
2.1267 |
3.4855 |
4.5610 |
3.9638 |
1.0885 |
2.4774 |
5.4553 |
4.6536 |
1.8698 |
|
Maximum atom distance is 5.4553Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
114.426 |
|
C1 |
C2 |
O4 |
123.536 |
|
C2 |
C1 |
C5 |
120.550 |
|
N3 |
C2 |
O4 |
122.016 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H9 |
119.932 |
|
C1 |
C5 |
H10 |
121.714 |
|
C2 |
C1 |
H6 |
118.413 |
|
C2 |
N3 |
H7 |
116.569 |
|
C2 |
N3 |
H8 |
121.119 |
|
C5 |
C1 |
H6 |
121.037 |
|
H7 |
N3 |
H8 |
117.406 |
|
H9 |
C5 |
H10 |
118.354 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.