All results from a given calculation for C3H5OH (Cyclopropanol)
using model chemistry: CCSD(T)/cc-pVTZ
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C1 |
1A |
Energy calculated at CCSD(T)/cc-pVTZ
| | hartrees |
| Energy at 0K | -192.793025 |
| Energy at 298.15K | |
| HF Energy | -191.984136 |
| Nuclear repulsion energy | 124.321457 |
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)/cc-pVTZ
Geometric Data calculated at CCSD(T)/cc-pVTZ
Point Group is C1
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
-0.236 |
-0.017 |
0.485 |
| C2 |
0.910 |
-0.744 |
-0.139 |
| C3 |
0.882 |
0.777 |
-0.136 |
| O4 |
-1.460 |
-0.113 |
-0.195 |
| H5 |
-0.309 |
-0.022 |
1.568 |
| H6 |
1.615 |
-1.250 |
0.505 |
| H7 |
0.698 |
-1.231 |
-1.081 |
| H8 |
1.567 |
1.304 |
0.514 |
| H9 |
0.665 |
1.259 |
-1.080 |
| H10 |
-1.894 |
0.742 |
-0.120 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 | | 1.4941 | 1.5059 | 1.4033 | 1.0853 | 2.2243 | 2.1914 | 2.2354 | 2.2116 | 1.9210 |
C2 | 1.4941 | | 1.5210 | 2.4524 | 2.2186 | 1.0811 | 1.0811 | 2.2480 | 2.2263 | 3.1730 | C3 | 1.5059 | 1.5210 | | 2.5059 | 2.2282 | 2.2485 | 2.2265 | 1.0817 | 1.0817 | 2.7768 | O4 | 1.4033 | 2.4524 | 2.5059 | | 2.1077 | 3.3520 | 2.5867 | 3.4163 | 2.6793 | 0.9615 | H5 | 1.0853 | 2.2186 | 2.2282 | 2.1077 | | 2.5178 | 3.0815 | 2.5280 | 3.0993 | 2.4384 | H6 | 2.2243 | 1.0811 | 2.2485 | 3.3520 | 2.5178 | | 1.8322 | 2.5545 | 3.1160 | 4.0829 | H7 | 2.1914 | 1.0811 | 2.2265 | 2.5867 | 3.0815 | 1.8322 | | 3.1186 | 2.4900 | 3.3964 | H8 | 2.2354 | 2.2480 | 1.0817 | 3.4163 | 2.5280 | 2.5545 | 3.1186 | | 1.8322 | 3.5635 | H9 | 2.2116 | 2.2263 | 1.0817 | 2.6793 | 3.0993 | 3.1160 | 2.4900 | 1.8322 | | 2.7821 | H10 | 1.9210 | 3.1730 | 2.7768 | 0.9615 | 2.4384 | 4.0829 | 3.3964 | 3.5635 | 2.7821 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
C2 |
C3 |
59.922 |
|
C1 |
C2 |
H6 |
118.606 |
| C1 |
C2 |
H7 |
115.704 |
|
C1 |
C3 |
C2 |
59.150 |
| C1 |
C3 |
H8 |
118.593 |
|
C1 |
C3 |
H9 |
116.489 |
| C1 |
O4 |
H10 |
107.166 |
|
C2 |
C1 |
C3 |
60.928 |
| C2 |
C1 |
O4 |
115.614 |
|
C2 |
C1 |
H5 |
117.795 |
| C2 |
C3 |
H8 |
118.500 |
|
C2 |
C3 |
H9 |
116.585 |
| C3 |
C1 |
O4 |
118.894 |
|
C3 |
C1 |
H5 |
117.691 |
| C3 |
C2 |
H6 |
118.586 |
|
C3 |
C2 |
H7 |
116.644 |
| O4 |
C1 |
H5 |
115.161 |
|
H6 |
C2 |
H7 |
115.853 |
| H8 |
C3 |
H9 |
115.759 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability