|
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
TPSSh/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3774 |
-0.2862 |
-0.0002 |
|
1.3344 |
-0.4456 |
0.0069 |
| C2 |
0.0830 |
0.1570 |
0.0024 |
|
-0.0640 |
0.1656 |
0.0013 |
| N3 |
0.9849 |
-0.8771 |
-0.0308 |
|
-1.0808 |
-0.7558 |
-0.0309 |
| O4 |
0.4273 |
1.3231 |
0.0038 |
|
-0.2693 |
1.3640 |
-0.0040 |
| H5 |
-2.0079 |
0.5997 |
-0.0605 |
|
2.0646 |
0.3600 |
-0.0548 |
| H6 |
-1.5892 |
-0.9438 |
-0.8504 |
|
1.4708 |
-1.1277 |
-0.8394 |
| H7 |
-1.6177 |
-0.8392 |
0.9146 |
|
1.5049 |
-1.0184 |
0.9252 |
| H8 |
1.9625 |
-0.6507 |
0.0666 |
|
-2.0254 |
-0.4159 |
0.0613 |
| H9 |
0.7061 |
-1.8352 |
0.1018 |
|
-0.9166 |
-1.7393 |
0.1071 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5262 |
2.4353 |
2.4180 |
1.0890 |
1.0955 |
1.0956 |
3.3604 |
2.5982 |
| C2 |
1.5262 |
|
1.3725 |
1.2158 |
2.1382 |
2.1761 |
2.1718 |
2.0467 |
2.0897 |
| N3 |
2.4353 |
1.3725 |
| 2.2700 |
3.3375 |
2.7023 |
2.7692 |
1.0081 |
1.0066 |
| O4 |
2.4180 |
1.2158 |
2.2700 |
| 2.5412 |
3.1519 |
3.1124 |
2.5013 |
3.1720 |
| H5 |
1.0890 |
2.1382 |
3.3375 |
2.5412 |
| 1.7837 |
1.7814 |
4.1645 |
3.6497 |
| H6 |
1.0955 |
2.1761 |
2.7023 |
3.1519 |
1.7837 |
| 1.7683 |
3.6799 |
2.6400 |
| H7 |
1.0956 |
2.1718 |
2.7692 |
3.1124 |
1.7814 |
1.7683 |
| 3.6840 |
2.6556 |
| H8 |
3.3604 |
2.0467 |
1.0081 |
2.5013 |
4.1645 |
3.6799 |
3.6840 |
| 1.7271 |
| H9 |
2.5982 |
2.0897 |
1.0066 |
3.1720 |
3.6497 |
2.6400 |
2.6556 |
1.7271 |
|
Maximum atom distance is 4.1645Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
114.202 |
|
C1 |
C2 |
O4 |
123.332 |
|
N3 |
C2 |
O4 |
122.447 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
108.534 |
|
C2 |
C1 |
H6 |
111.142 |
|
C2 |
C1 |
H7 |
110.792 |
|
C2 |
N3 |
H8 |
117.750 |
|
C2 |
N3 |
H9 |
122.131 |
|
H5 |
C1 |
H6 |
109.474 |
|
H5 |
C1 |
H7 |
109.257 |
|
H6 |
C1 |
H7 |
107.619 |
|
H8 |
N3 |
H9 |
118.014 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.