All results from a given calculation for CH2CHCH3 (Propene)
using model chemistry: B2PLYP=FULL/daug-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/daug-cc-pVTZ
| hartrees |
Energy at 0K | -117.851801 |
Energy at 298.15K | |
HF Energy | -117.666394 |
Nuclear repulsion energy | 70.974029 |
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/daug-cc-pVTZ
Geometric Data calculated at B2PLYP=FULL/daug-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 |
1.287 |
0.144 |
0.000 |
H4 |
1.602 |
-0.891 |
0.000 |
H5 |
2.062 |
0.895 |
0.000 |
H6 |
-0.267 |
1.525 |
0.000 |
H7 |
-0.773 |
-1.525 |
0.000 |
H8 |
-1.769 |
-0.359 |
0.876 |
H9 |
-1.769 |
-0.359 |
-0.876 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 | | 1.4946 | 2.5052 | 2.7643 | 3.4871 | 2.2013 | 1.0882 | 1.0906 | 1.0906 |
C2 | 1.4946 | | 1.3288 | 2.1048 | 2.1045 | 1.0837 | 2.1440 | 2.1427 | 2.1427 | C3 | 2.5052 | 1.3288 | | 1.0815 | 1.0795 | 2.0791 | 2.6516 | 3.2188 | 3.2188 | H4 | 2.7643 | 2.1048 | 1.0815 | | 1.8443 | 3.0543 | 2.4587 | 3.5236 | 3.5236 | H5 | 3.4871 | 2.1045 | 1.0795 | 1.8443 | | 2.4129 | 3.7280 | 4.1253 | 4.1253 | H6 | 2.2013 | 1.0837 | 2.0791 | 3.0543 | 2.4129 | | 3.0917 | 2.5632 | 2.5632 | H7 | 1.0882 | 2.1440 | 2.6516 | 2.4587 | 3.7280 | 3.0917 | | 1.7662 | 1.7662 | H8 | 1.0906 | 2.1427 | 3.2188 | 3.5236 | 4.1253 | 2.5632 | 1.7662 | | 1.7511 | H9 | 1.0906 | 2.1427 | 3.2188 | 3.5236 | 4.1253 | 2.5632 | 1.7662 | 1.7511 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
124.968 |
|
C1 |
C2 |
H6 |
116.347 |
C2 |
C1 |
H7 |
111.250 |
|
C2 |
C1 |
H8 |
111.000 |
C2 |
C1 |
H9 |
111.000 |
|
C2 |
C3 |
H4 |
121.342 |
C2 |
C3 |
H5 |
121.479 |
|
C3 |
C2 |
H6 |
118.685 |
H4 |
C3 |
H5 |
117.179 |
|
H7 |
C1 |
H8 |
108.314 |
H7 |
C1 |
H9 |
108.314 |
|
H8 |
C1 |
H9 |
106.798 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability