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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
MP2/6-31G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3736 |
-0.2826 |
-0.0003 |
|
-1.4023 |
-0.0014 |
-0.0003 |
| C2 |
0.0779 |
0.1502 |
0.0014 |
|
0.1067 |
-0.1314 |
0.0014 |
| N3 |
0.9803 |
-0.8841 |
-0.0484 |
|
0.7809 |
1.0643 |
-0.0484 |
| O4 |
0.4318 |
1.3261 |
0.0073 |
|
0.6913 |
-1.2112 |
0.0073 |
| H5 |
-1.9986 |
0.6034 |
-0.0269 |
|
-1.8350 |
-0.9956 |
-0.0269 |
| H6 |
-1.5856 |
-0.9072 |
-0.8669 |
|
-1.7365 |
0.5673 |
-0.8669 |
| H7 |
-1.6025 |
-0.8586 |
0.8962 |
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-1.7432 |
0.5163 |
0.8962 |
| H8 |
1.9461 |
-0.6416 |
0.0971 |
|
1.7759 |
1.0224 |
0.0971 |
| H9 |
0.6987 |
-1.8222 |
0.1743 |
|
0.3152 |
1.9259 |
0.1743 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5146 |
2.4300 |
2.4181 |
1.0845 |
1.0891 |
1.0900 |
3.3405 |
2.5875 |
| C2 |
1.5146 |
|
1.3735 |
1.2279 |
2.1255 |
2.1540 |
2.1546 |
2.0313 |
2.0750 |
| N3 |
2.4300 |
1.3735 |
| 2.2779 |
3.3296 |
2.6934 |
2.7503 |
1.0064 |
1.0044 |
| O4 |
2.4181 |
1.2279 |
2.2779 |
| 2.5358 |
3.1340 |
3.1147 |
2.4845 |
3.1639 |
| H5 |
1.0845 |
2.1255 |
3.3296 |
2.5358 |
| 1.7771 |
1.7738 |
4.1383 |
3.6330 |
| H6 |
1.0891 |
2.1540 |
2.6934 |
3.1340 |
1.7771 |
| 1.7639 |
3.6706 |
2.6719 |
| H7 |
1.0900 |
2.1546 |
2.7503 |
3.1147 |
1.7738 |
1.7639 |
| 3.6440 |
2.5971 |
| H8 |
3.3405 |
2.0313 |
1.0064 |
2.4845 |
4.1383 |
3.6706 |
3.6440 |
| 1.7193 |
| H9 |
2.5875 |
2.0750 |
1.0044 |
3.1639 |
3.6330 |
2.6719 |
2.5971 |
1.7193 |
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Maximum atom distance is 4.1383Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
114.479 |
|
C1 |
C2 |
O4 |
123.353 |
|
N3 |
C2 |
O4 |
122.136 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
108.594 |
|
C2 |
C1 |
H6 |
110.572 |
|
C2 |
C1 |
H7 |
110.573 |
|
C2 |
N3 |
H8 |
116.348 |
|
C2 |
N3 |
H9 |
120.735 |
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H5 |
C1 |
H6 |
109.682 |
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H5 |
C1 |
H7 |
109.318 |
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H6 |
C1 |
H7 |
108.089 |
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H8 |
N3 |
H9 |
117.522 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.