All results from a given calculation for CH2CHCH3 (Propene)
using model chemistry: CCSD(T)/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 CCSD(T)/daug-cc-pVTZ
| hartrees |
Energy at 0K | -117.691248 |
Energy at 298.15K | |
HF Energy | -117.117026 |
Nuclear repulsion energy | 70.629485 |
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 CCSD(T)/daug-cc-pVTZ
Geometric Data calculated at CCSD(T)/daug-cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-1.141 |
-0.496 |
0.000 |
C2 |
0.000 |
0.481 |
0.000 |
C3 |
1.293 |
0.135 |
0.000 |
H4 |
1.595 |
-0.908 |
0.000 |
H5 |
2.078 |
0.883 |
0.000 |
H6 |
-0.261 |
1.537 |
0.000 |
H7 |
-0.775 |
-1.525 |
0.000 |
H8 |
-1.776 |
-0.355 |
0.880 |
H9 |
-1.776 |
-0.355 |
-0.880 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 | | 1.5023 | 2.5153 | 2.7674 | 3.5022 | 2.2158 | 1.0924 | 1.0942 | 1.0942 |
C2 | 1.5023 | | 1.3389 | 2.1151 | 2.1165 | 1.0878 | 2.1506 | 2.1509 | 2.1509 | C3 | 2.5153 | 1.3389 | | 1.0858 | 1.0837 | 2.0928 | 2.6524 | 3.2303 | 3.2303 | H4 | 2.7674 | 2.1151 | 1.0858 | | 1.8545 | 3.0694 | 2.4493 | 3.5276 | 3.5276 | H5 | 3.5022 | 2.1165 | 1.0837 | 1.8545 | | 2.4283 | 3.7333 | 4.1422 | 4.1422 | H6 | 2.2158 | 1.0878 | 2.0928 | 3.0694 | 2.4283 | | 3.1052 | 2.5789 | 2.5789 | H7 | 1.0924 | 2.1506 | 2.6524 | 2.4493 | 3.7333 | 3.1052 | | 1.7737 | 1.7737 | H8 | 1.0942 | 2.1509 | 3.2303 | 3.5276 | 4.1422 | 2.5789 | 1.7737 | | 1.7606 | H9 | 1.0942 | 2.1509 | 3.2303 | 3.5276 | 4.1422 | 2.5789 | 1.7737 | 1.7606 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
124.475 |
|
C1 |
C2 |
H6 |
116.710 |
C2 |
C1 |
H7 |
110.965 |
|
C2 |
C1 |
H8 |
110.890 |
C2 |
C1 |
H9 |
110.890 |
|
C2 |
C3 |
H4 |
121.101 |
C2 |
C3 |
H5 |
121.422 |
|
C3 |
C2 |
H6 |
118.815 |
H4 |
C3 |
H5 |
117.477 |
|
H7 |
C1 |
H8 |
108.418 |
H7 |
C1 |
H9 |
108.418 |
|
H8 |
C1 |
H9 |
107.128 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability