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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/CEP-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8022 |
-0.6726 |
-0.0075 |
|
0.7816 |
0.6964 |
-0.0075 |
| C2 |
-0.4785 |
0.1293 |
-0.0024 |
|
-0.4744 |
-0.1436 |
-0.0024 |
| N3 |
-1.6286 |
-0.6356 |
-0.0183 |
|
-1.6470 |
0.5863 |
-0.0183 |
| O4 |
-0.5118 |
1.3617 |
-0.0011 |
|
-0.4706 |
-1.3765 |
-0.0011 |
| C5 |
1.9952 |
-0.0220 |
0.0070 |
|
1.9936 |
0.0819 |
0.0070 |
| H6 |
0.7488 |
-1.7664 |
-0.0247 |
|
0.6954 |
1.7881 |
-0.0247 |
| H7 |
-2.5170 |
-0.1531 |
0.0615 |
|
-2.5205 |
0.0774 |
0.0616 |
| H8 |
-1.6094 |
-1.6417 |
0.0921 |
|
-1.6580 |
1.5926 |
0.0922 |
| H9 |
2.0124 |
1.0717 |
0.0207 |
|
2.0437 |
-1.0107 |
0.0207 |
| H10 |
2.9466 |
-0.5635 |
0.0045 |
|
2.9284 |
0.6518 |
0.0045 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5111 |
2.4311 |
2.4218 |
1.3590 |
1.0952 |
3.3603 |
2.6009 |
2.1233 |
2.1473 |
| C2 |
1.5111 |
|
1.3813 |
1.2329 |
2.4783 |
2.2585 |
2.0590 |
2.1034 |
2.6633 |
3.4945 |
| N3 |
2.4311 |
1.3813 |
| 2.2884 |
3.6755 |
2.6326 |
1.0142 |
1.0123 |
4.0216 |
4.5759 |
| O4 |
2.4218 |
1.2329 |
2.2884 |
| 2.8635 |
3.3727 |
2.5139 |
3.1990 |
2.5409 |
3.9582 |
| C5 |
1.3590 |
2.4783 |
3.6755 |
2.8635 |
| 2.1442 |
4.5145 |
3.9527 |
1.0939 |
1.0948 |
| H6 |
1.0952 |
2.2585 |
2.6326 |
3.3727 |
2.1442 |
| 3.6436 |
2.3644 |
3.1070 |
2.5057 |
| H7 |
3.3603 |
2.0590 |
1.0142 |
2.5139 |
4.5145 |
3.6436 |
| 1.7437 |
4.6923 |
5.4794 |
| H8 |
2.6009 |
2.1034 |
1.0123 |
3.1990 |
3.9527 |
2.3644 |
1.7437 |
| 4.5261 |
4.6827 |
| H9 |
2.1233 |
2.6633 |
4.0216 |
2.5409 |
1.0939 |
3.1070 |
4.6923 |
4.5261 |
| 1.8833 |
| H10 |
2.1473 |
3.4945 |
4.5759 |
3.9582 |
1.0948 |
2.5057 |
5.4794 |
4.6827 |
1.8833 |
|
Maximum atom distance is 5.4794Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
114.314 |
|
C1 |
C2 |
O4 |
123.602 |
|
C2 |
C1 |
C5 |
119.332 |
|
N3 |
C2 |
O4 |
122.079 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H9 |
119.516 |
|
C1 |
C5 |
H10 |
121.741 |
|
C2 |
C1 |
H6 |
119.260 |
|
C2 |
N3 |
H7 |
117.713 |
|
C2 |
N3 |
H8 |
122.231 |
|
C5 |
C1 |
H6 |
121.407 |
|
H7 |
N3 |
H8 |
118.740 |
|
H9 |
C5 |
H10 |
118.743 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.