All results from a given calculation for CH2CHCONH2 (Acrylamide)
using model chemistry: MP3/6-31+G**
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
CS |
1A |
Energy calculated at MP3/6-31+G**
| hartrees |
Energy at 0K | -246.596618 |
Energy at 298.15K | |
HF Energy | -245.832012 |
Nuclear repulsion energy | 162.976378 |
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 MP3/6-31+G**
Geometric Data calculated at MP3/6-31+G**
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-0.797 |
-0.656 |
-0.012 |
C2 |
0.479 |
0.132 |
-0.000 |
N3 |
1.612 |
-0.634 |
-0.017 |
O4 |
0.506 |
1.350 |
-0.004 |
C5 |
-1.975 |
-0.029 |
0.010 |
H6 |
-0.736 |
-1.737 |
-0.039 |
H7 |
2.494 |
-0.162 |
0.062 |
H8 |
1.589 |
-1.627 |
0.106 |
H9 |
-2.014 |
1.050 |
0.034 |
H10 |
-2.909 |
-0.570 |
0.003 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
O4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
C1 | | 1.4998 | 2.4098 | 2.3920 | 1.3343 | 1.0832 | 3.3293 | 2.5789 | 2.0962 | 2.1137 |
C2 | 1.4998 | | 1.3678 | 1.2184 | 2.4591 | 2.2291 | 2.0377 | 2.0824 | 2.6571 | 3.4601 | N3 | 2.4098 | 1.3678 | | 2.2713 | 3.6380 | 2.5943 | 1.0031 | 1.0012 | 3.9988 | 4.5221 | O4 | 2.3920 | 1.2184 | 2.2713 | | 2.8383 | 3.3274 | 2.4990 | 3.1697 | 2.5381 | 3.9178 | C5 | 1.3343 | 2.4591 | 3.6380 | 2.8383 | | 2.1109 | 4.4715 | 3.9068 | 1.0803 | 1.0798 | H6 | 1.0832 | 2.2291 | 2.5943 | 3.3274 | 2.1109 | | 3.5947 | 2.3315 | 3.0675 | 2.4675 | H7 | 3.3293 | 2.0377 | 1.0031 | 2.4990 | 4.4715 | 3.5947 | | 1.7225 | 4.6688 | 5.4192 | H8 | 2.5789 | 2.0824 | 1.0012 | 3.1697 | 3.9068 | 2.3315 | 1.7225 | | 4.4894 | 4.6217 | H9 | 2.0962 | 2.6571 | 3.9988 | 2.5381 | 1.0803 | 3.0675 | 4.6688 | 4.4894 | | 1.8514 | H10 | 2.1137 | 3.4601 | 4.5221 | 3.9178 | 1.0798 | 2.4675 | 5.4192 | 4.6217 | 1.8514 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
114.276 |
|
C1 |
C2 |
O4 |
122.951 |
C1 |
C5 |
H9 |
120.130 |
|
C1 |
C5 |
H10 |
121.876 |
C2 |
C1 |
C5 |
120.268 |
|
C2 |
C1 |
H6 |
118.413 |
C2 |
N3 |
H7 |
117.692 |
|
C2 |
N3 |
H8 |
122.290 |
N3 |
C2 |
O4 |
122.756 |
|
C5 |
C1 |
H6 |
121.319 |
H7 |
N3 |
H8 |
118.496 |
|
H9 |
C5 |
H10 |
117.995 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability