All results from a given calculation for C5H7 (cyclopentenyl radical)
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 |
C2V |
2A2 |
Energy calculated at MP3/6-31+G**
| | hartrees |
| Energy at 0K | -194.079148 |
| Energy at 298.15K | |
| HF Energy | -193.388116 |
| Nuclear repulsion energy | 163.349425 |
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 C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.000 |
1.163 |
| C2 |
0.000 |
1.302 |
0.569 |
| C3 |
0.000 |
-1.302 |
0.569 |
| C4 |
0.000 |
0.810 |
-1.006 |
| C5 |
0.000 |
-0.810 |
-1.006 |
| H6 |
0.000 |
0.000 |
2.577 |
| H7 |
0.000 |
2.323 |
0.910 |
| H8 |
0.000 |
-2.323 |
0.910 |
| H9 |
0.889 |
1.149 |
-1.535 |
| H10 |
-0.889 |
1.149 |
-1.535 |
| H11 |
0.889 |
-1.149 |
-1.535 |
| H12 |
-0.889 |
-1.149 |
-1.535 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 | | 1.4312 | 1.4312 | 2.3153 | 2.3153 | 1.4140 | 2.3371 | 2.3371 | 3.0641 | 3.0641 | 3.0641 | 3.0641 |
C2 | 1.4312 | | 2.6045 | 1.6500 | 2.6352 | 2.3931 | 1.0762 | 3.6415 | 2.2895 | 2.2895 | 3.3503 | 3.3503 | C3 | 1.4312 | 2.6045 | | 2.6352 | 1.6500 | 2.3931 | 3.6415 | 1.0762 | 3.3503 | 3.3503 | 2.2895 | 2.2895 | C4 | 2.3153 | 1.6500 | 2.6352 | | 1.6209 | 3.6733 | 2.4408 | 3.6727 | 1.0887 | 1.0887 | 2.2155 | 2.2155 | C5 | 2.3153 | 2.6352 | 1.6500 | 1.6209 | | 3.6733 | 3.6727 | 2.4408 | 2.2155 | 2.2155 | 1.0887 | 1.0887 | H6 | 1.4140 | 2.3931 | 2.3931 | 3.6733 | 3.6733 | | 2.8597 | 2.8597 | 4.3609 | 4.3609 | 4.3609 | 4.3609 | H7 | 2.3371 | 1.0762 | 3.6415 | 2.4408 | 3.6727 | 2.8597 | | 4.6466 | 2.8542 | 2.8542 | 4.3382 | 4.3382 | H8 | 2.3371 | 3.6415 | 1.0762 | 3.6727 | 2.4408 | 2.8597 | 4.6466 | | 4.3382 | 4.3382 | 2.8542 | 2.8542 | H9 | 3.0641 | 2.2895 | 3.3503 | 1.0887 | 2.2155 | 4.3609 | 2.8542 | 4.3382 | | 1.7788 | 2.2970 | 2.9052 | H10 | 3.0641 | 2.2895 | 3.3503 | 1.0887 | 2.2155 | 4.3609 | 2.8542 | 4.3382 | 1.7788 | | 2.9052 | 2.2970 | H11 | 3.0641 | 3.3503 | 2.2895 | 2.2155 | 1.0887 | 4.3609 | 4.3382 | 2.8542 | 2.2970 | 2.9052 | | 1.7788 | H12 | 3.0641 | 3.3503 | 2.2895 | 2.2155 | 1.0887 | 4.3609 | 4.3382 | 2.8542 | 2.9052 | 2.2970 | 1.7788 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
C2 |
C4 |
97.168 |
|
C1 |
C2 |
H7 |
137.053 |
| C1 |
C3 |
C5 |
97.168 |
|
C1 |
C3 |
H8 |
137.053 |
| C2 |
C1 |
C3 |
130.979 |
|
C2 |
C1 |
H6 |
114.510 |
| C2 |
C4 |
C5 |
107.342 |
|
C2 |
C4 |
H9 |
111.798 |
| C2 |
C4 |
H10 |
111.798 |
|
C3 |
C1 |
H6 |
114.510 |
| C3 |
C5 |
C4 |
107.342 |
|
C3 |
C5 |
H11 |
111.798 |
| C3 |
C5 |
H12 |
111.798 |
|
C4 |
C2 |
H7 |
125.779 |
| C4 |
C5 |
H11 |
108.091 |
|
C4 |
C5 |
H12 |
108.091 |
| C5 |
C3 |
H8 |
125.779 |
|
C5 |
C4 |
H9 |
108.091 |
| C5 |
C4 |
H10 |
108.091 |
|
H9 |
C4 |
H10 |
109.559 |
| H11 |
C5 |
H12 |
109.559 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability