All results from a given calculation for HOCH2COOH (Hydroxyacetic acid)
using model chemistry: MP4/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 MP4/cc-pVTZ
| | hartrees |
| Energy at 0K | -303.881549 |
| Energy at 298.15K | |
| HF Energy | -302.782110 |
| Nuclear repulsion energy | 179.657233 |
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 MP4/cc-pVTZ
Geometric Data calculated at MP4/cc-pVTZ
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
-0.602 |
-0.866 |
0.000 |
| C2 |
0.000 |
0.521 |
0.000 |
| O3 |
-0.939 |
1.489 |
0.000 |
| O4 |
1.197 |
0.733 |
0.000 |
| O5 |
0.407 |
-1.846 |
0.000 |
| H6 |
-1.243 |
-0.957 |
0.883 |
| H7 |
-1.243 |
-0.957 |
-0.883 |
| H8 |
1.238 |
-1.350 |
0.000 |
| H9 |
-0.459 |
2.331 |
0.000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
| C1 | | 1.5120 | 2.3788 | 2.4070 | 1.4068 | 1.0948 | 1.0948 | 1.9031 | 3.1999 |
C2 | 1.5120 | | 1.3487 | 1.2155 | 2.4014 | 2.1235 | 2.1235 | 2.2433 | 1.8670 | O3 | 2.3788 | 1.3487 | | 2.2658 | 3.5961 | 2.6182 | 2.6182 | 3.5775 | 0.9694 | O4 | 2.4070 | 1.2155 | 2.2658 | | 2.6969 | 3.0966 | 3.0966 | 2.0830 | 2.3007 | O5 | 1.4068 | 2.4014 | 3.5961 | 2.6969 | | 2.0718 | 2.0718 | 0.9679 | 4.2652 | H6 | 1.0948 | 2.1235 | 2.6182 | 3.0966 | 2.0718 | | 1.7663 | 2.6628 | 3.4936 | H7 | 1.0948 | 2.1235 | 2.6182 | 3.0966 | 2.0718 | 1.7663 | | 2.6628 | 3.4936 | H8 | 1.9031 | 2.2433 | 3.5775 | 2.0830 | 0.9679 | 2.6628 | 2.6628 | | 4.0527 | H9 | 3.1999 | 1.8670 | 0.9694 | 2.3007 | 4.2652 | 3.4936 | 3.4936 | 4.0527 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
C2 |
O3 |
112.391 |
|
C1 |
C2 |
O4 |
123.525 |
| C1 |
O5 |
H8 |
105.027 |
|
C2 |
C1 |
O5 |
110.667 |
| C2 |
C1 |
H6 |
108.026 |
|
C2 |
C1 |
H7 |
108.026 |
| C2 |
O3 |
H9 |
106.144 |
|
O3 |
C2 |
O4 |
124.085 |
| O5 |
C1 |
H6 |
111.214 |
|
O5 |
C1 |
H7 |
111.214 |
| H6 |
C1 |
H7 |
107.549 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability