All results from a given calculation for CH2CHCH3 (Propene)
using model chemistry: B2PLYP=FULL/cc-pVTZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
CS |
1A' |
Energy calculated at B2PLYP=FULL/cc-pVTZ
| hartrees |
Energy at 0K | -117.845651 |
Energy at 298.15K | |
HF Energy | -117.665329 |
Nuclear repulsion energy | 70.999518 |
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 B2PLYP=FULL/cc-pVTZ
Geometric Data calculated at B2PLYP=FULL/cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-1.134 |
-0.499 |
0.000 |
C2 |
0.000 |
0.474 |
0.000 |
C3 |
1.286 |
0.144 |
0.000 |
H4 |
1.601 |
-0.890 |
0.000 |
H5 |
2.061 |
0.895 |
0.000 |
H6 |
-0.269 |
1.523 |
0.000 |
H7 |
-0.773 |
-1.525 |
0.000 |
H8 |
-1.769 |
-0.360 |
0.875 |
H9 |
-1.769 |
-0.360 |
-0.875 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 | | 1.4945 | 2.5044 | 2.7625 | 3.4861 | 2.2001 | 1.0877 | 1.0902 | 1.0902 |
C2 | 1.4945 | | 1.3281 | 2.1033 | 2.1038 | 1.0829 | 2.1438 | 2.1427 | 2.1427 | C3 | 2.5044 | 1.3281 | | 1.0809 | 1.0789 | 2.0784 | 2.6510 | 3.2180 | 3.2180 | H4 | 2.7625 | 2.1033 | 1.0809 | | 1.8432 | 3.0527 | 2.4573 | 3.5218 | 3.5218 | H5 | 3.4861 | 2.1038 | 1.0789 | 1.8432 | | 2.4131 | 3.7269 | 4.1245 | 4.1245 | H6 | 2.2001 | 1.0829 | 2.0784 | 3.0527 | 2.4131 | | 3.0902 | 2.5621 | 2.5621 | H7 | 1.0877 | 2.1438 | 2.6510 | 2.4573 | 3.7269 | 3.0902 | | 1.7654 | 1.7654 | H8 | 1.0902 | 2.1427 | 3.2180 | 3.5218 | 4.1245 | 2.5621 | 1.7654 | | 1.7501 | H9 | 1.0902 | 2.1427 | 3.2180 | 3.5218 | 4.1245 | 2.5621 | 1.7654 | 1.7501 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
124.954 |
|
C1 |
C2 |
H6 |
116.301 |
C2 |
C1 |
H7 |
111.268 |
|
C2 |
C1 |
H8 |
111.019 |
C2 |
C1 |
H9 |
111.019 |
|
C2 |
C3 |
H4 |
121.306 |
C2 |
C3 |
H5 |
121.518 |
|
C3 |
C2 |
H6 |
118.745 |
H4 |
C3 |
H5 |
117.176 |
|
H7 |
C1 |
H8 |
108.304 |
H7 |
C1 |
H9 |
108.304 |
|
H8 |
C1 |
H9 |
106.760 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability