All results from a given calculation for HOCH2COOH (Hydroxyacetic acid)
using model chemistry: MP2/aug-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 MP2/aug-cc-pVTZ
| | hartrees |
| Energy at 0K | -303.843851 |
| Energy at 298.15K | |
| HF Energy | -302.788247 |
| Nuclear repulsion energy | 180.007190 |
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 MP2/aug-cc-pVTZ
Geometric Data calculated at MP2/aug-cc-pVTZ
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
-0.598 |
-0.862 |
0.000 |
| C2 |
0.000 |
0.521 |
0.000 |
| O3 |
-0.940 |
1.482 |
0.000 |
| O4 |
1.193 |
0.735 |
0.000 |
| O5 |
0.406 |
-1.844 |
0.000 |
| H6 |
-1.235 |
-0.956 |
0.882 |
| H7 |
-1.235 |
-0.956 |
-0.882 |
| H8 |
1.249 |
-1.366 |
0.000 |
| H9 |
-0.469 |
2.331 |
0.000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
| C1 | | 1.5060 | 2.3688 | 2.3992 | 1.4046 | 1.0923 | 1.0923 | 1.9142 | 3.1949 |
C2 | 1.5060 | | 1.3446 | 1.2120 | 2.3992 | 2.1177 | 2.1177 | 2.2626 | 1.8697 | O3 | 2.3688 | 1.3446 | | 2.2595 | 3.5883 | 2.6099 | 2.6099 | 3.5921 | 0.9702 | O4 | 2.3992 | 1.2120 | 2.2595 | | 2.6965 | 3.0878 | 3.0878 | 2.1022 | 2.3035 | O5 | 1.4046 | 2.3992 | 3.5883 | 2.6965 | | 2.0641 | 2.0641 | 0.9686 | 4.2653 | H6 | 1.0923 | 2.1177 | 2.6099 | 3.0878 | 2.0641 | | 1.7637 | 2.6677 | 3.4883 | H7 | 1.0923 | 2.1177 | 2.6099 | 3.0878 | 2.0641 | 1.7637 | | 2.6677 | 3.4883 | H8 | 1.9142 | 2.2626 | 3.5921 | 2.1022 | 0.9686 | 2.6677 | 2.6677 | | 4.0763 | H9 | 3.1949 | 1.8697 | 0.9702 | 2.3035 | 4.2653 | 3.4883 | 3.4883 | 4.0763 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
C2 |
O3 |
112.282 |
|
C1 |
C2 |
O4 |
123.584 |
| C1 |
O5 |
H8 |
106.067 |
|
C2 |
C1 |
O5 |
110.992 |
| C2 |
C1 |
H6 |
108.124 |
|
C2 |
C1 |
H7 |
108.124 |
| C2 |
O3 |
H9 |
106.630 |
|
O3 |
C2 |
O4 |
124.133 |
| O5 |
C1 |
H6 |
110.900 |
|
O5 |
C1 |
H7 |
110.900 |
| H6 |
C1 |
H7 |
107.672 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability