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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
BLYP/3-21G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.8006 |
-0.6758 |
0.0001 |
|
0.8207 |
-0.6512 |
-0.0005 |
| C2 |
0.4753 |
0.1295 |
0.0000 |
|
-0.4790 |
0.1151 |
0.0009 |
| N3 |
1.6276 |
-0.6400 |
-0.0002 |
|
-1.6074 |
-0.6890 |
0.0043 |
| O4 |
0.4940 |
1.3845 |
0.0001 |
|
-0.5357 |
1.3689 |
-0.0009 |
| C5 |
-1.9801 |
-0.0372 |
-0.0001 |
|
1.9803 |
0.0228 |
-0.0043 |
| H6 |
-0.7314 |
-1.7672 |
0.0005 |
|
0.7846 |
-1.7442 |
0.0016 |
| H7 |
2.5312 |
-0.1619 |
-0.0002 |
|
-2.5251 |
-0.2385 |
0.0055 |
| H8 |
1.6092 |
-1.6609 |
0.0004 |
|
-1.5581 |
-1.7089 |
0.0064 |
| H9 |
-1.9844 |
1.0562 |
-0.0004 |
|
1.9515 |
1.1159 |
-0.0063 |
| H10 |
-2.9367 |
-0.5612 |
-0.0002 |
|
2.9523 |
-0.4720 |
-0.0057 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5088 |
2.4284 |
2.4332 |
1.3413 |
1.0936 |
3.3711 |
2.6033 |
2.0980 |
2.1392 |
| C2 |
1.5088 |
|
1.3856 |
1.2551 |
2.4611 |
2.2481 |
2.0764 |
2.1193 |
2.6285 |
3.4812 |
| N3 |
2.4284 |
1.3856 |
| 2.3202 |
3.6577 |
2.6145 |
1.0223 |
1.0211 |
3.9904 |
4.5649 |
| O4 |
2.4332 |
1.2551 |
2.3202 |
| 2.8535 |
3.3815 |
2.5576 |
3.2432 |
2.5000 |
3.9440 |
| C5 |
1.3413 |
2.4611 |
3.6577 |
2.8535 |
| 2.1336 |
4.5130 |
3.9395 |
1.0934 |
1.0907 |
| H6 |
1.0936 |
2.2481 |
2.6145 |
3.3815 |
2.1336 |
| 3.6362 |
2.3430 |
3.0890 |
2.5135 |
| H7 |
3.3711 |
2.0764 |
1.0223 |
2.5576 |
4.5130 |
3.6362 |
| 1.7599 |
4.6770 |
5.4824 |
| H8 |
2.6033 |
2.1193 |
1.0211 |
3.2432 |
3.9395 |
2.3430 |
1.7599 |
| 4.5052 |
4.6770 |
| H9 |
2.0980 |
2.6285 |
3.9904 |
2.5000 |
1.0934 |
3.0890 |
4.6770 |
4.5052 |
| 1.8769 |
| H10 |
2.1392 |
3.4812 |
4.5649 |
3.9440 |
1.0907 |
2.5135 |
5.4824 |
4.6770 |
1.8769 |
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Maximum atom distance is 5.4824Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
114.004 |
|
C1 |
C2 |
O4 |
123.111 |
|
C2 |
C1 |
C5 |
119.309 |
|
N3 |
C2 |
O4 |
122.884 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H9 |
118.657 |
|
C1 |
C5 |
H10 |
122.855 |
|
C2 |
C1 |
H6 |
118.635 |
|
C2 |
N3 |
H7 |
118.382 |
|
C2 |
N3 |
H8 |
122.704 |
|
C5 |
C1 |
H6 |
122.055 |
|
H7 |
N3 |
H8 |
118.914 |
|
H9 |
C5 |
H10 |
118.488 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.