|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH2CHCONH2 (Acrylamide)
1A CS
1910171554
InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5) INChIKey=HRPVXLWXLXDGHG-UHFFFAOYSA-N
MP2=FULL/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7969 |
-0.6536 |
-0.0225 |
|
0.7775 |
-0.6767 |
-0.0176 |
| C2 |
0.4747 |
0.1248 |
-0.0034 |
|
-0.4709 |
0.1386 |
-0.0056 |
| N3 |
1.6126 |
-0.6421 |
-0.0319 |
|
-1.6305 |
-0.5948 |
-0.0363 |
| O4 |
0.5145 |
1.3571 |
-0.0068 |
|
-0.4746 |
1.3715 |
-0.0126 |
| C5 |
-1.9786 |
-0.0255 |
0.0195 |
|
1.9769 |
-0.0832 |
0.0272 |
| H6 |
-0.7417 |
-1.7344 |
-0.0731 |
|
0.6910 |
-1.7556 |
-0.0653 |
| H7 |
2.4856 |
-0.1617 |
0.1191 |
|
-2.4897 |
-0.0887 |
0.1099 |
| H8 |
1.5769 |
-1.6199 |
0.2002 |
|
-1.6243 |
-1.5726 |
0.1987 |
| H9 |
-2.0122 |
1.0536 |
0.0641 |
|
2.0418 |
0.9946 |
0.0690 |
| H10 |
-2.9085 |
-0.5737 |
0.0057 |
|
2.8904 |
-0.6584 |
0.0186 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4910 |
2.4095 |
2.4006 |
1.3389 |
1.0834 |
3.3221 |
2.5725 |
2.0974 |
2.1133 |
| C2 |
1.4910 |
|
1.3724 |
1.2330 |
2.4580 |
2.2229 |
2.0348 |
2.0737 |
2.6556 |
3.4546 |
| N3 |
2.4095 |
1.3724 |
| 2.2810 |
3.6440 |
2.5957 |
1.0078 |
1.0056 |
4.0029 |
4.5217 |
| O4 |
2.4006 |
1.2330 |
2.2810 |
| 2.8509 |
3.3377 |
2.4915 |
3.1677 |
2.5458 |
3.9300 |
| C5 |
1.3389 |
2.4580 |
3.6440 |
2.8509 |
| 2.1116 |
4.4673 |
3.9008 |
1.0806 |
1.0796 |
| H6 |
1.0834 |
2.2229 |
2.5957 |
3.3377 |
2.1116 |
| 3.5953 |
2.3375 |
3.0669 |
2.4593 |
| H7 |
3.3221 |
2.0348 |
1.0078 |
2.4915 |
4.4673 |
3.5953 |
| 1.7201 |
4.6594 |
5.4110 |
| H8 |
2.5725 |
2.0737 |
1.0056 |
3.1677 |
3.9008 |
2.3375 |
1.7201 |
| 4.4774 |
4.6099 |
| H9 |
2.0974 |
2.6556 |
4.0029 |
2.5458 |
1.0806 |
3.0669 |
4.6594 |
4.4774 |
| 1.8588 |
| H10 |
2.1133 |
3.4546 |
4.5217 |
3.9300 |
1.0796 |
2.4593 |
5.4110 |
4.6099 |
1.8588 |
|
Maximum atom distance is 5.4110Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
114.526 |
|
C1 |
C2 |
O4 |
123.316 |
|
C2 |
C1 |
C5 |
120.489 |
|
N3 |
C2 |
O4 |
122.116 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H9 |
119.818 |
|
C1 |
C5 |
H10 |
121.442 |
|
C2 |
C1 |
H6 |
118.556 |
|
C2 |
N3 |
H7 |
116.665 |
|
C2 |
N3 |
H8 |
120.602 |
|
C5 |
C1 |
H6 |
120.955 |
|
H7 |
N3 |
H8 |
117.366 |
|
H9 |
C5 |
H10 |
118.740 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.