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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
CCD/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8006 |
-0.6542 |
-0.0304 |
|
0.7802 |
0.6784 |
-0.0305 |
| C2 |
-0.4771 |
0.1276 |
-0.0084 |
|
-0.4729 |
-0.1422 |
-0.0084 |
| N3 |
-1.6160 |
-0.6385 |
-0.0328 |
|
-1.6348 |
0.5887 |
-0.0328 |
| O4 |
-0.5123 |
1.3480 |
-0.0090 |
|
-0.4707 |
-1.3630 |
-0.0090 |
| C5 |
1.9769 |
-0.0249 |
0.0259 |
|
1.9752 |
0.0855 |
0.0259 |
| H6 |
0.7415 |
-1.7405 |
-0.0965 |
|
0.6878 |
1.7624 |
-0.0965 |
| H7 |
-2.4843 |
-0.1480 |
0.1379 |
|
-2.4876 |
0.0718 |
0.1380 |
| H8 |
-1.5834 |
-1.6097 |
0.2420 |
|
-1.6320 |
1.5605 |
0.2420 |
| H9 |
2.0138 |
1.0598 |
0.0845 |
|
2.0454 |
-0.9976 |
0.0845 |
| H10 |
2.9190 |
-0.5668 |
0.0115 |
|
2.9003 |
0.6560 |
0.0115 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4981 |
2.4167 |
2.3944 |
1.3352 |
1.0899 |
3.3279 |
2.5828 |
2.1030 |
2.1206 |
| C2 |
1.4981 |
|
1.3728 |
1.2209 |
2.4590 |
2.2322 |
2.0313 |
2.0749 |
2.6612 |
3.4664 |
| N3 |
2.4167 |
1.3728 |
| 2.2726 |
3.6454 |
2.6031 |
1.0118 |
1.0099 |
4.0092 |
4.5358 |
| O4 |
2.3944 |
1.2209 |
2.2726 |
| 2.8429 |
3.3344 |
2.4796 |
3.1557 |
2.5442 |
3.9295 |
| C5 |
1.3352 |
2.4590 |
3.6454 |
2.8429 |
| 2.1177 |
4.4643 |
3.9031 |
1.0869 |
1.0869 |
| H6 |
1.0899 |
2.2322 |
2.6031 |
3.3344 |
2.1177 |
| 3.6051 |
2.3530 |
3.0811 |
2.4761 |
| H7 |
3.3279 |
2.0313 |
1.0118 |
2.4796 |
4.4643 |
3.6051 |
| 1.7202 |
4.6577 |
5.4210 |
| H8 |
2.5828 |
2.0749 |
1.0099 |
3.1557 |
3.9031 |
2.3530 |
1.7202 |
| 4.4823 |
4.6274 |
| H9 |
2.1030 |
2.6612 |
4.0092 |
2.5442 |
1.0869 |
3.0811 |
4.6577 |
4.4823 |
| 1.8630 |
| H10 |
2.1206 |
3.4664 |
4.5358 |
3.9295 |
1.0869 |
2.4761 |
5.4210 |
4.6274 |
1.8630 |
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Maximum atom distance is 5.4210Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
114.587 |
|
C1 |
C2 |
O4 |
123.111 |
|
C2 |
C1 |
C5 |
120.317 |
|
N3 |
C2 |
O4 |
122.268 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H9 |
120.167 |
|
C1 |
C5 |
H10 |
121.875 |
|
C2 |
C1 |
H6 |
118.344 |
|
C2 |
N3 |
H7 |
116.004 |
|
C2 |
N3 |
H8 |
120.335 |
|
C5 |
C1 |
H6 |
121.339 |
|
H7 |
N3 |
H8 |
116.614 |
|
H9 |
C5 |
H10 |
117.958 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.