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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
TPSSh/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.8018 |
-0.6534 |
-0.0100 |
|
0.7818 |
-0.6772 |
-0.0072 |
| C2 |
0.4795 |
0.1315 |
0.0001 |
|
-0.4753 |
0.1459 |
-0.0011 |
| N3 |
1.6161 |
-0.6398 |
-0.0161 |
|
-1.6346 |
-0.5909 |
-0.0186 |
| O4 |
0.5154 |
1.3571 |
-0.0032 |
|
-0.4743 |
1.3720 |
-0.0064 |
| C5 |
-1.9851 |
-0.0286 |
0.0085 |
|
1.9833 |
-0.0883 |
0.0129 |
| H6 |
-0.7410 |
-1.7406 |
-0.0340 |
|
0.6883 |
-1.7622 |
-0.0297 |
| H7 |
2.5097 |
-0.1731 |
0.0549 |
|
-2.5139 |
-0.0974 |
0.0497 |
| H8 |
1.5915 |
-1.6426 |
0.0942 |
|
-1.6404 |
-1.5938 |
0.0933 |
| H9 |
-2.0285 |
1.0570 |
0.0291 |
|
2.0594 |
0.9955 |
0.0319 |
| H10 |
-2.9225 |
-0.5762 |
0.0022 |
|
2.9039 |
-0.6639 |
0.0095 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5026 |
2.4180 |
2.4036 |
1.3382 |
1.0892 |
3.3468 |
2.5918 |
2.1052 |
2.1221 |
| C2 |
1.5026 |
|
1.3738 |
1.2261 |
2.4698 |
2.2351 |
2.0537 |
2.0959 |
2.6735 |
3.4748 |
| N3 |
2.4180 |
1.3738 |
| 2.2803 |
3.6528 |
2.6016 |
1.0106 |
1.0091 |
4.0206 |
4.5392 |
| O4 |
2.4036 |
1.2261 |
2.2803 |
| 2.8588 |
3.3430 |
2.5144 |
3.1884 |
2.5617 |
3.9442 |
| C5 |
1.3382 |
2.4698 |
3.6528 |
2.8588 |
| 2.1168 |
4.4974 |
3.9248 |
1.0867 |
1.0857 |
| H6 |
1.0892 |
2.2351 |
2.6016 |
3.3430 |
2.1168 |
| 3.6100 |
2.3380 |
3.0803 |
2.4731 |
| H7 |
3.3468 |
2.0537 |
1.0106 |
2.5144 |
4.4974 |
3.6100 |
| 1.7333 |
4.7021 |
5.4474 |
| H8 |
2.5918 |
2.0959 |
1.0091 |
3.1884 |
3.9248 |
2.3380 |
1.7333 |
| 4.5163 |
4.6392 |
| H9 |
2.1052 |
2.6735 |
4.0206 |
2.5617 |
1.0867 |
3.0803 |
4.7021 |
4.5163 |
| 1.8621 |
| H10 |
2.1221 |
3.4748 |
4.5392 |
3.9442 |
1.0857 |
2.4731 |
5.4474 |
4.6392 |
1.8621 |
|
Maximum atom distance is 5.4474Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
114.340 |
|
C1 |
C2 |
O4 |
123.166 |
|
C2 |
C1 |
C5 |
120.664 |
|
N3 |
C2 |
O4 |
122.480 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H9 |
120.134 |
|
C1 |
C5 |
H10 |
121.864 |
|
C2 |
C1 |
H6 |
118.290 |
|
C2 |
N3 |
H7 |
118.125 |
|
C2 |
N3 |
H8 |
122.441 |
|
C5 |
C1 |
H6 |
121.046 |
|
H7 |
N3 |
H8 |
118.222 |
|
H9 |
C5 |
H10 |
118.002 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.