|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH3CONH2 (Acetamide)
1A' C1
1910171554
InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4) INChIKey=DLFVBJFMPXGRIB-UHFFFAOYSA-N
HSEh1PBE/3-21G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.3747 |
-0.2865 |
0.0001 |
|
-1.3955 |
-0.1565 |
-0.0017 |
| C2 |
-0.0851 |
0.1463 |
-0.0151 |
|
0.0984 |
0.1377 |
-0.0152 |
| N3 |
-0.9778 |
-0.8843 |
-0.0077 |
|
0.8907 |
-0.9720 |
-0.0044 |
| O4 |
-0.4352 |
1.3312 |
0.0049 |
|
0.5579 |
1.2846 |
0.0032 |
| H5 |
1.7906 |
-0.1008 |
0.9975 |
|
-1.7937 |
0.0693 |
0.9946 |
| H6 |
1.5252 |
-1.3389 |
-0.2554 |
|
-1.6434 |
-1.1908 |
-0.2555 |
| H7 |
1.9259 |
0.3405 |
-0.7047 |
|
-1.8844 |
0.5178 |
-0.7086 |
| H8 |
-1.9672 |
-0.6696 |
0.0297 |
|
1.8958 |
-0.8507 |
0.0344 |
| H9 |
-0.6861 |
-1.8497 |
0.0371 |
|
0.5099 |
-1.9057 |
0.0417 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5226 |
2.4273 |
2.4275 |
1.0964 |
1.0934 |
1.0925 |
3.3639 |
2.5869 |
| C2 |
1.5226 |
|
1.3636 |
1.2357 |
2.1458 |
2.2038 |
2.1347 |
2.0519 |
2.0852 |
| N3 |
2.4273 |
1.3636 |
| 2.2810 |
3.0476 |
2.5559 |
3.2275 |
1.0132 |
1.0095 |
| O4 |
2.4275 |
1.2357 |
2.2810 |
| 2.8266 |
3.3227 |
2.6570 |
2.5201 |
3.1910 |
| H5 |
1.0964 |
2.1458 |
3.0476 |
2.8266 |
| 1.7813 |
1.7636 |
3.9219 |
3.1805 |
| H6 |
1.0934 |
2.2038 |
2.5559 |
3.3227 |
1.7813 |
| 1.7840 |
3.5674 |
2.2883 |
| H7 |
1.0925 |
2.1347 |
3.2275 |
2.6570 |
1.7636 |
1.7840 |
| 4.0885 |
3.4885 |
| H8 |
3.3639 |
2.0519 |
1.0132 |
2.5201 |
3.9219 |
3.5674 |
4.0885 |
| 1.7418 |
| H9 |
2.5869 |
2.0852 |
1.0095 |
3.1910 |
3.1805 |
2.2883 |
3.4885 |
1.7418 |
|
Maximum atom distance is 4.0885Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
114.378 |
|
C1 |
C2 |
O4 |
122.960 |
|
N3 |
C2 |
O4 |
122.628 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
108.942 |
|
C2 |
C1 |
H6 |
113.778 |
|
C2 |
C1 |
H7 |
108.306 |
|
C2 |
N3 |
H8 |
118.643 |
|
C2 |
N3 |
H9 |
122.275 |
|
H5 |
C1 |
H6 |
108.867 |
|
H5 |
C1 |
H7 |
107.355 |
|
H6 |
C1 |
H7 |
109.399 |
|
H8 |
N3 |
H9 |
118.893 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.