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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
B3LYP/6-31G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.8008 |
-0.6538 |
-0.0044 |
|
-0.7804 |
0.6781 |
-0.0044 |
| C2 |
0.4756 |
0.1279 |
-0.0014 |
|
0.4715 |
-0.1424 |
-0.0014 |
| N3 |
1.6123 |
-0.6358 |
-0.0097 |
|
1.6310 |
0.5861 |
-0.0096 |
| O4 |
0.5124 |
1.3521 |
-0.0005 |
|
0.4707 |
-1.3672 |
-0.0004 |
| C5 |
-1.9769 |
-0.0267 |
0.0038 |
|
-1.9752 |
0.0873 |
0.0038 |
| H6 |
-0.7435 |
-1.7409 |
-0.0138 |
|
-0.6898 |
1.7629 |
-0.0138 |
| H7 |
2.5006 |
-0.1609 |
0.0313 |
|
2.5044 |
0.0842 |
0.0313 |
| H8 |
1.5936 |
-1.6403 |
0.0511 |
|
1.6431 |
1.5907 |
0.0511 |
| H9 |
-2.0055 |
1.0587 |
0.0120 |
|
-2.0370 |
-0.9968 |
0.0119 |
| H10 |
-2.9177 |
-0.5672 |
0.0023 |
|
-2.8989 |
0.6564 |
0.0022 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4968 |
2.4131 |
2.3976 |
1.3329 |
1.0886 |
3.3382 |
2.5903 |
2.0939 |
2.1187 |
| C2 |
1.4968 |
|
1.3694 |
1.2247 |
2.4574 |
2.2313 |
2.0458 |
2.0927 |
2.6500 |
3.4637 |
| N3 |
2.4131 |
1.3694 |
| 2.2719 |
3.6405 |
2.6021 |
1.0081 |
1.0066 |
3.9950 |
4.5305 |
| O4 |
2.3976 |
1.2247 |
2.2719 |
| 2.8457 |
3.3383 |
2.4987 |
3.1822 |
2.5349 |
3.9305 |
| C5 |
1.3329 |
2.4574 |
3.6405 |
2.8457 |
| 2.1119 |
4.4796 |
3.9185 |
1.0858 |
1.0850 |
| H6 |
1.0886 |
2.2313 |
2.6021 |
3.3383 |
2.1119 |
| 3.6087 |
2.3402 |
3.0710 |
2.4708 |
| H7 |
3.3382 |
2.0458 |
1.0081 |
2.4987 |
4.4796 |
3.6087 |
| 1.7354 |
4.6683 |
5.4336 |
| H8 |
2.5903 |
2.0927 |
1.0066 |
3.1822 |
3.9185 |
2.3402 |
1.7354 |
| 4.4989 |
4.6374 |
| H9 |
2.0939 |
2.6500 |
3.9950 |
2.5349 |
1.0858 |
3.0710 |
4.6683 |
4.4989 |
| 1.8644 |
| H10 |
2.1187 |
3.4637 |
4.5305 |
3.9305 |
1.0850 |
2.4708 |
5.4336 |
4.6374 |
1.8644 |
|
Maximum atom distance is 5.4336Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
114.616 |
|
C1 |
C2 |
O4 |
123.208 |
|
C2 |
C1 |
C5 |
120.444 |
|
N3 |
C2 |
O4 |
122.174 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H9 |
119.575 |
|
C1 |
C5 |
H10 |
122.051 |
|
C2 |
C1 |
H6 |
118.470 |
|
C2 |
N3 |
H7 |
117.936 |
|
C2 |
N3 |
H8 |
122.739 |
|
C5 |
C1 |
H6 |
121.085 |
|
H7 |
N3 |
H8 |
118.945 |
|
H9 |
C5 |
H10 |
118.373 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.