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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
B3PW91/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7976 |
-0.6541 |
-0.0095 |
|
-0.7781 |
-0.6772 |
-0.0053 |
| C2 |
-0.4747 |
0.1283 |
-0.0030 |
|
0.4708 |
0.1421 |
-0.0050 |
| N3 |
-1.6094 |
-0.6343 |
-0.0165 |
|
1.6272 |
-0.5871 |
-0.0206 |
| O4 |
-0.5102 |
1.3504 |
-0.0018 |
|
0.4704 |
1.3648 |
-0.0067 |
| C5 |
1.9732 |
-0.0270 |
0.0084 |
|
-1.9715 |
-0.0846 |
0.0153 |
| H6 |
0.7412 |
-1.7420 |
-0.0307 |
|
-0.6900 |
-1.7630 |
-0.0241 |
| H7 |
-2.4973 |
-0.1607 |
0.0591 |
|
2.5011 |
-0.0875 |
0.0508 |
| H8 |
-1.5907 |
-1.6355 |
0.0958 |
|
1.6382 |
-1.5881 |
0.0941 |
| H9 |
2.0029 |
1.0594 |
0.0264 |
|
-2.0329 |
1.0004 |
0.0309 |
| H10 |
2.9153 |
-0.5672 |
0.0046 |
|
-2.8975 |
-0.6522 |
0.0160 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4937 |
2.4071 |
2.3934 |
1.3325 |
1.0895 |
3.3323 |
2.5842 |
2.0953 |
2.1196 |
| C2 |
1.4937 |
|
1.3672 |
1.2227 |
2.4528 |
2.2309 |
2.0440 |
2.0895 |
2.6470 |
3.4607 |
| N3 |
2.4071 |
1.3672 |
| 2.2689 |
3.6338 |
2.5985 |
1.0091 |
1.0076 |
3.9899 |
4.5253 |
| O4 |
2.3934 |
1.2227 |
2.2689 |
| 2.8398 |
3.3361 |
2.4972 |
3.1769 |
2.5300 |
3.9257 |
| C5 |
1.3325 |
2.4528 |
3.6338 |
2.8398 |
| 2.1120 |
4.4727 |
3.9111 |
1.0869 |
1.0861 |
| H6 |
1.0895 |
2.2309 |
2.5985 |
3.3361 |
2.1120 |
| 3.6050 |
2.3378 |
3.0729 |
2.4715 |
| H7 |
3.3323 |
2.0440 |
1.0091 |
2.4972 |
4.4727 |
3.6050 |
| 1.7315 |
4.6627 |
5.4281 |
| H8 |
2.5842 |
2.0895 |
1.0076 |
3.1769 |
3.9111 |
2.3378 |
1.7315 |
| 4.4924 |
4.6319 |
| H9 |
2.0953 |
2.6470 |
3.9899 |
2.5300 |
1.0869 |
3.0729 |
4.6627 |
4.4924 |
| 1.8652 |
| H10 |
2.1196 |
3.4607 |
4.5253 |
3.9257 |
1.0861 |
2.4715 |
5.4281 |
4.6319 |
1.8652 |
|
Maximum atom distance is 5.4281Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
114.501 |
|
C1 |
C2 |
O4 |
123.251 |
|
C2 |
C1 |
C5 |
120.323 |
|
N3 |
C2 |
O4 |
122.243 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H9 |
119.654 |
|
C1 |
C5 |
H10 |
122.083 |
|
C2 |
C1 |
H6 |
118.621 |
|
C2 |
N3 |
H7 |
117.882 |
|
C2 |
N3 |
H8 |
122.528 |
|
C5 |
C1 |
H6 |
121.056 |
|
H7 |
N3 |
H8 |
118.316 |
|
H9 |
C5 |
H10 |
118.263 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.