All results from a given calculation for C3H7 (n-Propyl radical)
using model chemistry: CCD/Def2TZVPP
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C1 |
2A" |
Energy calculated at CCD/Def2TZVPP
| hartrees |
Energy at 0K | -118.221282 |
Energy at 298.15K | |
HF Energy | -117.678984 |
Nuclear repulsion energy | 76.022595 |
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 CCD/Def2TZVPP
Geometric Data calculated at CCD/Def2TZVPP
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
1.297 |
-0.296 |
-0.030 |
C2 |
0.077 |
0.560 |
0.046 |
C3 |
-1.219 |
-0.245 |
-0.033 |
H4 |
-2.092 |
0.404 |
0.024 |
H5 |
-1.271 |
-0.801 |
-0.970 |
H6 |
-1.277 |
-0.964 |
0.785 |
H7 |
0.083 |
1.135 |
0.981 |
H8 |
0.102 |
1.305 |
-0.753 |
H9 |
2.261 |
0.130 |
-0.259 |
H10 |
1.262 |
-1.327 |
0.290 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
C1 | | 1.4924 | 2.5160 | 3.4605 | 2.7809 | 2.7810 | 2.1311 | 2.1247 | 1.0791 | 1.0800 |
C2 | 1.4924 | | 1.5276 | 2.1743 | 2.1684 | 2.1681 | 1.0974 | 1.0927 | 2.2472 | 2.2419 | C3 | 2.5160 | 1.5276 | | 1.0895 | 1.0900 | 1.0905 | 2.1517 | 2.1595 | 3.5073 | 2.7256 | H4 | 3.4605 | 2.1743 | 1.0895 | | 1.7643 | 1.7642 | 2.4862 | 2.4953 | 4.3707 | 3.7834 | H5 | 2.7809 | 2.1684 | 1.0900 | 1.7643 | | 1.7623 | 3.0640 | 2.5229 | 3.7214 | 2.8778 | H6 | 2.7810 | 2.1681 | 1.0905 | 1.7642 | 1.7623 | | 2.5085 | 3.0679 | 3.8479 | 2.6123 | H7 | 2.1311 | 1.0974 | 2.1517 | 2.4862 | 3.0640 | 2.5085 | | 1.7427 | 2.7002 | 2.8155 | H8 | 2.1247 | 1.0927 | 2.1595 | 2.4953 | 2.5229 | 3.0679 | 1.7427 | | 2.5074 | 3.0596 | H9 | 1.0791 | 2.2472 | 3.5073 | 4.3707 | 3.7214 | 3.8479 | 2.7002 | 2.5074 | | 1.8503 | H10 | 1.0800 | 2.2419 | 2.7256 | 3.7834 | 2.8778 | 2.6123 | 2.8155 | 3.0596 | 1.8503 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
112.831 |
|
C1 |
C2 |
H7 |
109.806 |
C1 |
C2 |
H8 |
109.584 |
|
C2 |
C1 |
H9 |
120.982 |
C2 |
C1 |
H10 |
120.420 |
|
C2 |
C3 |
H4 |
111.261 |
C2 |
C3 |
H5 |
110.764 |
|
C2 |
C3 |
H6 |
110.705 |
C3 |
C2 |
H7 |
109.006 |
|
C3 |
C2 |
H8 |
109.896 |
H4 |
C3 |
H5 |
108.096 |
|
H4 |
C3 |
H6 |
108.045 |
H5 |
C3 |
H6 |
107.842 |
|
H7 |
C2 |
H8 |
105.452 |
H9 |
C1 |
H10 |
117.957 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability