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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
B1B95/6-311G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7938 |
-0.6560 |
0.0001 |
|
0.8130 |
0.6320 |
0.0001 |
| C2 |
-0.4737 |
0.1295 |
0.0000 |
|
-0.4774 |
-0.1152 |
0.0000 |
| N3 |
-1.6051 |
-0.6266 |
-0.0004 |
|
-1.5856 |
0.6743 |
-0.0005 |
| O4 |
-0.4997 |
1.3435 |
0.0001 |
|
-0.5397 |
-1.3280 |
0.0001 |
| C5 |
1.9615 |
-0.0282 |
-0.0001 |
|
1.9615 |
-0.0305 |
0.0000 |
| H6 |
0.7393 |
-1.7412 |
0.0002 |
|
0.7910 |
1.7184 |
0.0002 |
| H7 |
-2.4934 |
-0.1574 |
0.0006 |
|
-2.4876 |
0.2319 |
0.0005 |
| H8 |
-1.5888 |
-1.6292 |
0.0012 |
|
-1.5394 |
1.6760 |
0.0011 |
| H9 |
1.9831 |
1.0558 |
-0.0002 |
|
1.9507 |
-1.1146 |
-0.0001 |
| H10 |
2.9038 |
-0.5620 |
-0.0001 |
|
2.9193 |
0.4750 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4911 |
2.3990 |
2.3814 |
1.3258 |
1.0866 |
3.3248 |
2.5736 |
2.0844 |
2.1122 |
| C2 |
1.4911 |
|
1.3607 |
1.2144 |
2.4403 |
2.2296 |
2.0400 |
2.0823 |
2.6257 |
3.4476 |
| N3 |
2.3990 |
1.3607 |
| 2.2590 |
3.6164 |
2.5959 |
1.0046 |
1.0028 |
3.9630 |
4.5094 |
| O4 |
2.3814 |
1.2144 |
2.2590 |
| 2.8177 |
3.3243 |
2.4955 |
3.1659 |
2.4995 |
3.9007 |
| C5 |
1.3258 |
2.4403 |
3.6164 |
2.8177 |
| 2.1044 |
4.4568 |
3.8946 |
1.0842 |
1.0830 |
| H6 |
1.0866 |
2.2296 |
2.5959 |
3.3243 |
2.1044 |
| 3.5998 |
2.3308 |
3.0611 |
2.4649 |
| H7 |
3.3248 |
2.0400 |
1.0046 |
2.4955 |
4.4568 |
3.5998 |
| 1.7275 |
4.6380 |
5.4124 |
| H8 |
2.5736 |
2.0823 |
1.0028 |
3.1659 |
3.8946 |
2.3308 |
1.7275 |
| 4.4685 |
4.6176 |
| H9 |
2.0844 |
2.6257 |
3.9630 |
2.4995 |
1.0842 |
3.0611 |
4.6380 |
4.4685 |
| 1.8615 |
| H10 |
2.1122 |
3.4476 |
4.5094 |
3.9007 |
1.0830 |
2.4649 |
5.4124 |
4.6176 |
1.8615 |
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Maximum atom distance is 5.4124Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
114.462 |
|
C1 |
C2 |
O4 |
123.012 |
|
C2 |
C1 |
C5 |
119.952 |
|
N3 |
C2 |
O4 |
122.526 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H9 |
119.404 |
|
C1 |
C5 |
H10 |
122.205 |
|
C2 |
C1 |
H6 |
118.913 |
|
C2 |
N3 |
H7 |
118.410 |
|
C2 |
N3 |
H8 |
122.822 |
|
C5 |
C1 |
H6 |
121.135 |
|
H7 |
N3 |
H8 |
118.768 |
|
H9 |
C5 |
H10 |
118.391 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.