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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 CH3CONH2 (Acetamide)
1A' C1
1910171554
InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4) INChIKey=DLFVBJFMPXGRIB-UHFFFAOYSA-N
PBEPBE/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3696 |
-0.3428 |
-0.0000 |
|
1.3277 |
-0.4802 |
0.0010 |
| C2 |
0.0739 |
0.1434 |
-0.0002 |
|
-0.0589 |
0.1501 |
-0.0004 |
| N3 |
1.0365 |
-0.8379 |
-0.0001 |
|
-1.1163 |
-0.7283 |
-0.0002 |
| O4 |
0.3655 |
1.3435 |
0.0000 |
|
-0.2271 |
1.3737 |
-0.0010 |
| H5 |
-1.8798 |
0.0735 |
-0.8824 |
|
1.8780 |
-0.1185 |
-0.8814 |
| H6 |
-1.4763 |
-1.4390 |
-0.0073 |
|
1.3224 |
-1.5816 |
-0.0055 |
| H7 |
-1.8753 |
0.0609 |
0.8909 |
|
1.8713 |
-0.1294 |
0.8920 |
| H8 |
2.0129 |
-0.5536 |
0.0010 |
|
-2.0588 |
-0.3462 |
0.0001 |
| H9 |
0.8136 |
-1.8278 |
0.0000 |
|
-0.9952 |
-1.7356 |
0.0007 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5232 |
2.4565 |
2.4196 |
1.1010 |
1.1014 |
1.1011 |
3.3891 |
2.6404 |
| C2 |
1.5232 |
|
1.3746 |
1.2351 |
2.1448 |
2.2152 |
2.1448 |
2.0605 |
2.1054 |
| N3 |
2.4565 |
1.3746 |
| 2.2823 |
3.1803 |
2.5837 |
3.1750 |
1.0170 |
1.0146 |
| O4 |
2.4196 |
1.2351 |
2.2823 |
| 2.7264 |
3.3368 |
2.7313 |
2.5126 |
3.2028 |
| H5 |
1.1010 |
2.1448 |
3.1803 |
2.7264 |
| 1.7934 |
1.7734 |
4.0407 |
3.4129 |
| H6 |
1.1014 |
2.2152 |
2.5837 |
3.3368 |
1.7934 |
| 1.7932 |
3.5998 |
2.3227 |
| H7 |
1.1011 |
2.1448 |
3.1750 |
2.7313 |
1.7734 |
1.7932 |
| 4.0358 |
3.4046 |
| H8 |
3.3891 |
2.0605 |
1.0170 |
2.5126 |
4.0407 |
3.5998 |
4.0358 |
| 1.7498 |
| H9 |
2.6404 |
2.1054 |
1.0146 |
3.2028 |
3.4129 |
2.3227 |
3.4046 |
1.7498 |
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Maximum atom distance is 4.0407Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
115.834 |
|
C1 |
C2 |
O4 |
122.272 |
|
N3 |
C2 |
O4 |
121.894 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
108.563 |
|
C2 |
C1 |
H6 |
114.174 |
|
C2 |
C1 |
H7 |
108.560 |
|
C2 |
N3 |
H8 |
118.216 |
|
C2 |
N3 |
H9 |
122.862 |
|
H5 |
C1 |
H6 |
109.035 |
|
H5 |
C1 |
H7 |
107.278 |
|
H6 |
C1 |
H7 |
109.012 |
|
H8 |
N3 |
H9 |
118.922 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.