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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/Def2TZVPP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3763 |
-0.2942 |
-0.0001 |
|
1.3433 |
-0.4200 |
-0.0013 |
| C2 |
0.0813 |
0.1558 |
0.0016 |
|
-0.0666 |
0.1626 |
0.0018 |
| N3 |
0.9929 |
-0.8727 |
-0.0294 |
|
-1.0692 |
-0.7773 |
-0.0294 |
| O4 |
0.4179 |
1.3289 |
0.0039 |
|
-0.2935 |
1.3617 |
0.0052 |
| H5 |
-2.0160 |
0.5897 |
-0.0609 |
|
2.0618 |
0.4012 |
-0.0618 |
| H6 |
-1.5856 |
-0.9550 |
-0.8530 |
|
1.4902 |
-1.0966 |
-0.8548 |
| H7 |
-1.6136 |
-0.8499 |
0.9181 |
|
1.5289 |
-0.9959 |
0.9163 |
| H8 |
1.9744 |
-0.6386 |
0.0634 |
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-2.0248 |
-0.4537 |
0.0643 |
| H9 |
0.7177 |
-1.8376 |
0.0983 |
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-0.8841 |
-1.7637 |
0.0974 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5255 |
2.4390 |
2.4194 |
1.0928 |
1.0990 |
1.0992 |
3.3689 |
2.6032 |
| C2 |
1.5255 |
|
1.3747 |
1.2204 |
2.1426 |
2.1778 |
2.1735 |
2.0539 |
2.0948 |
| N3 |
2.4390 |
1.3747 |
| 2.2757 |
3.3456 |
2.7081 |
2.7735 |
1.0132 |
1.0115 |
| O4 |
2.4194 |
1.2204 |
2.2757 |
| 2.5445 |
3.1567 |
3.1160 |
2.5094 |
3.1821 |
| H5 |
1.0928 |
2.1426 |
3.3456 |
2.5445 |
| 1.7885 |
1.7868 |
4.1770 |
3.6593 |
| H6 |
1.0990 |
2.1778 |
2.7081 |
3.1567 |
1.7885 |
| 1.7744 |
3.6896 |
2.6437 |
| H7 |
1.0992 |
2.1735 |
2.7735 |
3.1160 |
1.7868 |
1.7744 |
| 3.6944 |
2.6613 |
| H8 |
3.3689 |
2.0539 |
1.0132 |
2.5094 |
4.1770 |
3.6896 |
3.6944 |
| 1.7373 |
| H9 |
2.6032 |
2.0948 |
1.0115 |
3.1821 |
3.6593 |
2.6437 |
2.6613 |
1.7373 |
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Maximum atom distance is 4.1770Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
114.386 |
|
C1 |
C2 |
O4 |
123.170 |
|
N3 |
C2 |
O4 |
122.429 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
108.709 |
|
C2 |
C1 |
H6 |
111.115 |
|
C2 |
C1 |
H7 |
110.759 |
|
C2 |
N3 |
H8 |
117.865 |
|
C2 |
N3 |
H9 |
122.034 |
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H5 |
C1 |
H6 |
109.374 |
|
H5 |
C1 |
H7 |
109.208 |
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H6 |
C1 |
H7 |
107.648 |
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H8 |
N3 |
H9 |
118.190 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.