All results from a given calculation for C5H10O (3-Pentanone)
using model chemistry: CID/6-31G*
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
no |
C2V |
1A1 |
Energy calculated at CID/6-31G*
| hartrees |
Energy at 0K | -270.748082 |
Energy at 298.15K | -270.739195 |
HF Energy | -270.033183 |
Nuclear repulsion energy | 240.078169 |
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 CID/6-31G*
Geometric Data calculated at CID/6-31G*
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
1.271 |
C2 |
0.000 |
0.000 |
0.065 |
C3 |
0.000 |
1.288 |
-0.732 |
C4 |
0.000 |
-1.288 |
-0.732 |
C5 |
0.000 |
2.533 |
0.137 |
C6 |
0.000 |
-2.533 |
0.137 |
H7 |
0.869 |
1.273 |
-1.394 |
H8 |
-0.869 |
1.273 |
-1.394 |
H9 |
-0.869 |
-1.273 |
-1.394 |
H10 |
0.869 |
-1.273 |
-1.394 |
H11 |
0.000 |
3.429 |
-0.480 |
H12 |
-0.876 |
2.557 |
0.779 |
H13 |
0.876 |
2.557 |
0.779 |
H14 |
0.000 |
-3.429 |
-0.480 |
H15 |
0.876 |
-2.557 |
0.779 |
H16 |
-0.876 |
-2.557 |
0.779 |
Atom - Atom Distances (Å)
|
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
O1 | | 1.2065 | 2.3818 | 2.3818 | 2.7756 | 2.7756 | 3.0788 | 3.0788 | 3.0788 | 3.0788 | 3.8506 | 2.7472 | 2.7472 | 3.8506 | 2.7472 | 2.7472 |
C2 | 1.2065 | | 1.5146 | 1.5146 | 2.5344 | 2.5344 | 2.1221 | 2.1221 | 2.1221 | 2.1221 | 3.4723 | 2.7957 | 2.7957 | 3.4723 | 2.7957 | 2.7957 | C3 | 2.3818 | 1.5146 | | 2.5759 | 1.5189 | 3.9189 | 1.0920 | 1.0920 | 2.7841 | 2.7841 | 2.1562 | 2.1594 | 2.1594 | 4.7240 | 4.2232 | 4.2232 | C4 | 2.3818 | 1.5146 | 2.5759 | | 3.9189 | 1.5189 | 2.7841 | 2.7841 | 1.0920 | 1.0920 | 4.7240 | 4.2232 | 4.2232 | 2.1562 | 2.1594 | 2.1594 | C5 | 2.7756 | 2.5344 | 1.5189 | 3.9189 | | 5.0667 | 2.1650 | 2.1650 | 4.1939 | 4.1939 | 1.0880 | 1.0865 | 1.0865 | 5.9945 | 5.2049 | 5.2049 | C6 | 2.7756 | 2.5344 | 3.9189 | 1.5189 | 5.0667 | | 4.1939 | 4.1939 | 2.1650 | 2.1650 | 5.9945 | 5.2049 | 5.2049 | 1.0880 | 1.0865 | 1.0865 | H7 | 3.0788 | 2.1221 | 1.0920 | 2.7841 | 2.1650 | 4.1939 | | 1.7370 | 3.0823 | 2.5463 | 2.4978 | 3.0685 | 2.5243 | 4.8686 | 4.4038 | 4.7368 | H8 | 3.0788 | 2.1221 | 1.0920 | 2.7841 | 2.1650 | 4.1939 | 1.7370 | | 2.5463 | 3.0823 | 2.4978 | 2.5243 | 3.0685 | 4.8686 | 4.7368 | 4.4038 | H9 | 3.0788 | 2.1221 | 2.7841 | 1.0920 | 4.1939 | 2.1650 | 3.0823 | 2.5463 | | 1.7370 | 4.8686 | 4.4038 | 4.7368 | 2.4978 | 3.0685 | 2.5243 | H10 | 3.0788 | 2.1221 | 2.7841 | 1.0920 | 4.1939 | 2.1650 | 2.5463 | 3.0823 | 1.7370 | | 4.8686 | 4.7368 | 4.4038 | 2.4978 | 2.5243 | 3.0685 | H11 | 3.8506 | 3.4723 | 2.1562 | 4.7240 | 1.0880 | 5.9945 | 2.4978 | 2.4978 | 4.8686 | 4.8686 | | 1.7648 | 1.7648 | 6.8586 | 6.1797 | 6.1797 | H12 | 2.7472 | 2.7957 | 2.1594 | 4.2232 | 1.0865 | 5.2049 | 3.0685 | 2.5243 | 4.4038 | 4.7368 | 1.7648 | | 1.7520 | 6.1797 | 5.4056 | 5.1139 | H13 | 2.7472 | 2.7957 | 2.1594 | 4.2232 | 1.0865 | 5.2049 | 2.5243 | 3.0685 | 4.7368 | 4.4038 | 1.7648 | 1.7520 | | 6.1797 | 5.1139 | 5.4056 | H14 | 3.8506 | 3.4723 | 4.7240 | 2.1562 | 5.9945 | 1.0880 | 4.8686 | 4.8686 | 2.4978 | 2.4978 | 6.8586 | 6.1797 | 6.1797 | | 1.7648 | 1.7648 | H15 | 2.7472 | 2.7957 | 4.2232 | 2.1594 | 5.2049 | 1.0865 | 4.4038 | 4.7368 | 3.0685 | 2.5243 | 6.1797 | 5.4056 | 5.1139 | 1.7648 | | 1.7520 | H16 | 2.7472 | 2.7957 | 4.2232 | 2.1594 | 5.2049 | 1.0865 | 4.7368 | 4.4038 | 2.5243 | 3.0685 | 6.1797 | 5.1139 | 5.4056 | 1.7648 | 1.7520 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
C3 |
121.749 |
|
O1 |
C2 |
C4 |
121.749 |
C2 |
C3 |
C5 |
113.331 |
|
C2 |
C3 |
H7 |
107.902 |
C2 |
C3 |
H8 |
107.902 |
|
C2 |
C4 |
C6 |
113.331 |
C2 |
C4 |
H9 |
107.902 |
|
C2 |
C4 |
H10 |
107.902 |
C3 |
C2 |
C4 |
116.502 |
|
C3 |
C5 |
H11 |
110.521 |
C3 |
C5 |
H12 |
110.866 |
|
C3 |
C5 |
H13 |
110.866 |
C4 |
C6 |
H14 |
110.521 |
|
C4 |
C6 |
H15 |
110.866 |
C4 |
C6 |
H16 |
110.866 |
|
C5 |
C3 |
H7 |
110.979 |
C5 |
C3 |
H8 |
110.979 |
|
C6 |
C4 |
H9 |
110.979 |
C6 |
C4 |
H10 |
110.979 |
|
H7 |
C3 |
H8 |
105.371 |
H9 |
C4 |
H10 |
105.371 |
|
H11 |
C5 |
H12 |
108.509 |
H11 |
C5 |
H13 |
108.509 |
|
H12 |
C5 |
H13 |
107.468 |
H14 |
C6 |
H15 |
108.509 |
|
H14 |
C6 |
H16 |
108.509 |
H15 |
C6 |
H16 |
107.468 |
|
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability