All results from a given calculation for C5H8O (Cyclopentanone)
using model chemistry: CCSD(T)=FULL/TZVP
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C2 |
1A |
Energy calculated at CCSD(T)=FULL/TZVP
| hartrees |
Energy at 0K | -270.060298 |
Energy at 298.15K | |
HF Energy | -268.951866 |
Nuclear repulsion energy | 235.222140 |
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)=FULL/TZVP
Geometric Data calculated at CCSD(T)=FULL/TZVP
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
2.134 |
C2 |
0.000 |
0.000 |
0.921 |
C3 |
0.000 |
1.243 |
0.027 |
C4 |
0.000 |
-1.243 |
0.027 |
C5 |
0.314 |
0.705 |
-1.375 |
C6 |
-0.314 |
-0.705 |
-1.375 |
H7 |
-1.009 |
1.672 |
0.064 |
H8 |
1.009 |
-1.672 |
0.064 |
H9 |
0.697 |
1.991 |
0.408 |
H10 |
-0.697 |
-1.991 |
0.408 |
H11 |
-0.073 |
1.339 |
-2.175 |
H12 |
0.073 |
-1.339 |
-2.175 |
H13 |
1.399 |
0.621 |
-1.508 |
H14 |
-1.399 |
-0.621 |
-1.508 |
Atom - Atom Distances (Å)
|
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
O1 | | 1.2129 | 2.4464 | 2.4464 | 3.5933 | 3.5933 | 2.8459 | 2.8459 | 2.7262 | 2.7262 | 4.5134 | 4.5134 | 3.9504 | 3.9504 |
C2 | 1.2129 | | 1.5312 | 1.5312 | 2.4227 | 2.4227 | 2.1326 | 2.1326 | 2.1715 | 2.1715 | 3.3745 | 3.3745 | 2.8709 | 2.8709 | C3 | 2.4464 | 1.5312 | | 2.4861 | 1.5347 | 2.4207 | 1.0968 | 3.0848 | 1.0913 | 3.3305 | 2.2059 | 3.3945 | 2.1675 | 2.7907 | C4 | 2.4464 | 1.5312 | 2.4861 | | 2.4207 | 1.5347 | 3.0848 | 1.0968 | 3.3305 | 1.0913 | 3.3945 | 2.2059 | 2.7907 | 2.1675 | C5 | 3.5933 | 2.4227 | 1.5347 | 2.4207 | | 1.5433 | 2.1811 | 2.8641 | 2.2319 | 3.3869 | 1.0917 | 2.2079 | 1.0956 | 2.1702 | C6 | 3.5933 | 2.4227 | 2.4207 | 1.5347 | 1.5433 | | 2.8641 | 2.1811 | 3.3869 | 2.2319 | 2.2079 | 1.0917 | 2.1702 | 1.0956 | H7 | 2.8459 | 2.1326 | 1.0968 | 3.0848 | 2.1811 | 2.8641 | | 3.9054 | 1.7693 | 3.6926 | 2.4499 | 3.9050 | 3.0609 | 2.8074 | H8 | 2.8459 | 2.1326 | 3.0848 | 1.0968 | 2.8641 | 2.1811 | 3.9054 | | 3.6926 | 1.7693 | 3.9050 | 2.4499 | 2.8074 | 3.0609 | H9 | 2.7262 | 2.1715 | 1.0913 | 3.3305 | 2.2319 | 3.3869 | 1.7693 | 3.6926 | | 4.2198 | 2.7734 | 4.2606 | 2.4572 | 3.8584 | H10 | 2.7262 | 2.1715 | 3.3305 | 1.0913 | 3.3869 | 2.2319 | 3.6926 | 1.7693 | 4.2198 | | 4.2606 | 2.7734 | 3.8584 | 2.4572 | H11 | 4.5134 | 3.3745 | 2.2059 | 3.3945 | 1.0917 | 2.2079 | 2.4499 | 3.9050 | 2.7734 | 4.2606 | | 2.6815 | 1.7678 | 2.4589 | H12 | 4.5134 | 3.3745 | 3.3945 | 2.2059 | 2.2079 | 1.0917 | 3.9050 | 2.4499 | 4.2606 | 2.7734 | 2.6815 | | 2.4589 | 1.7678 | H13 | 3.9504 | 2.8709 | 2.1675 | 2.7907 | 1.0956 | 2.1702 | 3.0609 | 2.8074 | 2.4572 | 3.8584 | 1.7678 | 2.4589 | | 3.0607 | H14 | 3.9504 | 2.8709 | 2.7907 | 2.1675 | 2.1702 | 1.0956 | 2.8074 | 3.0609 | 3.8584 | 2.4572 | 2.4589 | 1.7678 | 3.0607 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
C3 |
125.726 |
|
O1 |
C2 |
C4 |
125.726 |
C2 |
C3 |
C5 |
104.410 |
|
C2 |
C3 |
H7 |
107.330 |
C2 |
C3 |
H9 |
110.674 |
|
C2 |
C4 |
C6 |
104.410 |
C2 |
C4 |
H8 |
107.330 |
|
C2 |
C4 |
H10 |
110.674 |
C3 |
C2 |
C4 |
108.548 |
|
C3 |
C5 |
C6 |
103.710 |
C3 |
C5 |
H11 |
113.175 |
|
C3 |
C5 |
H13 |
109.863 |
C4 |
C6 |
C5 |
103.710 |
|
C4 |
C6 |
H12 |
113.175 |
C4 |
C6 |
H14 |
109.863 |
|
C5 |
C3 |
H7 |
110.861 |
C5 |
C3 |
H9 |
115.370 |
|
C5 |
C6 |
H12 |
112.716 |
C5 |
C6 |
H14 |
109.477 |
|
C6 |
C4 |
H8 |
110.861 |
C6 |
C4 |
H10 |
115.370 |
|
C6 |
C5 |
H11 |
112.716 |
C6 |
C5 |
H13 |
109.477 |
|
H7 |
C3 |
H9 |
107.921 |
H8 |
C4 |
H10 |
107.921 |
|
H11 |
C5 |
H13 |
107.838 |
H12 |
C6 |
H14 |
107.838 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability