All results from a given calculation for CH3CONH2 (Acetamide)
using model chemistry: MP2/6-31+G**
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C1 |
1A' |
Energy calculated at MP2/6-31+G**
| | hartrees |
| Energy at 0K | -208.628815 |
| Energy at 298.15K | |
| HF Energy | -207.994237 |
| Nuclear repulsion energy | 121.228489 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2/6-31+G**
Geometric Data calculated at MP2/6-31+G**
Point Group is C1
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
1.374 |
-0.292 |
0.001 |
| C2 |
-0.075 |
0.148 |
-0.009 |
| N3 |
-0.991 |
-0.877 |
0.052 |
| O4 |
-0.421 |
1.330 |
-0.006 |
| H5 |
2.006 |
0.590 |
-0.018 |
| H6 |
1.586 |
-0.874 |
0.898 |
| H7 |
1.593 |
-0.913 |
-0.868 |
| H8 |
-1.957 |
-0.627 |
-0.097 |
| H9 |
-0.718 |
-1.816 |
-0.183 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 | | 1.5139 | 2.4363 | 2.4192 | 1.0852 | 1.0896 | 1.0903 | 3.3487 | 2.5948 |
C2 | 1.5139 | | 1.3758 | 1.2317 | 2.1272 | 2.1500 | 2.1556 | 2.0372 | 2.0743 | N3 | 2.4363 | 1.3758 | | 2.2797 | 3.3371 | 2.7119 | 2.7430 | 1.0086 | 1.0061 | O4 | 2.4192 | 1.2317 | 2.2797 | | 2.5377 | 3.1147 | 3.1357 | 2.4892 | 3.1652 | H5 | 1.0852 | 2.1272 | 3.3371 | 2.5377 | | 1.7768 | 1.7751 | 4.1461 | 3.6382 | H6 | 1.0896 | 2.1500 | 2.7119 | 3.1147 | 1.7768 | | 1.7657 | 3.6877 | 2.7136 | H7 | 1.0903 | 2.1556 | 2.7430 | 3.1357 | 1.7751 | 1.7657 | | 3.6438 | 2.5742 | H8 | 3.3487 | 2.0372 | 1.0086 | 2.4892 | 4.1461 | 3.6877 | 3.6438 | | 1.7191 | H9 | 2.5948 | 2.0743 | 1.0061 | 3.1652 | 3.6382 | 2.7136 | 2.5742 | 1.7191 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
C2 |
N3 |
114.854 |
|
C1 |
C2 |
O4 |
123.235 |
| C2 |
C1 |
H5 |
108.737 |
|
C2 |
C1 |
H6 |
110.281 |
| C2 |
C1 |
H7 |
110.683 |
|
C2 |
N3 |
H8 |
116.546 |
| C2 |
N3 |
H9 |
120.322 |
|
N3 |
C2 |
O4 |
121.826 |
| H5 |
C1 |
H6 |
109.571 |
|
H5 |
C1 |
H7 |
109.366 |
| H6 |
C1 |
H7 |
108.188 |
|
H8 |
N3 |
H9 |
117.145 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability