All results from a given calculation for HOCH2COOH (Hydroxyacetic acid)
using model chemistry: MP3/6-31+G**
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
CS |
1A |
Energy calculated at MP3/6-31+G**
| | hartrees |
| Energy at 0K | -303.489707 |
| Energy at 298.15K | |
| HF Energy | -302.671090 |
| Nuclear repulsion energy | 180.047567 |
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 MP3/6-31+G**
Geometric Data calculated at MP3/6-31+G**
Point Group is C1
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
-0.737 |
-0.748 |
0.015 |
| C2 |
0.516 |
0.102 |
0.001 |
| O3 |
1.632 |
-0.643 |
-0.011 |
| O4 |
0.497 |
1.310 |
0.009 |
| O5 |
-1.886 |
0.051 |
-0.015 |
| H6 |
-0.695 |
-1.427 |
-0.841 |
| H7 |
-0.711 |
-1.366 |
0.917 |
| H8 |
-1.588 |
0.967 |
-0.024 |
| H9 |
2.384 |
-0.040 |
-0.008 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
| C1 | | 1.5149 | 2.3715 | 2.3998 | 1.3999 | 1.0930 | 1.0936 | 1.9148 | 3.2010 |
C2 | 1.5149 | | 1.3410 | 1.2083 | 2.4030 | 2.1245 | 2.1215 | 2.2754 | 1.8730 | O3 | 2.3715 | 1.3410 | | 2.2587 | 3.5855 | 2.5920 | 2.6215 | 3.5996 | 0.9644 | O4 | 2.3998 | 1.2083 | 2.2587 | | 2.6948 | 3.1036 | 3.0732 | 2.1130 | 2.3202 | O5 | 1.3999 | 2.4030 | 3.5855 | 2.6948 | | 2.0701 | 2.0633 | 0.9627 | 4.2710 | H6 | 1.0930 | 2.1245 | 2.5920 | 3.1036 | 2.0701 | | 1.7590 | 2.6820 | 3.4787 | H7 | 1.0936 | 2.1215 | 2.6215 | 3.0732 | 2.0633 | 1.7590 | | 2.6638 | 3.4923 | H8 | 1.9148 | 2.2754 | 3.5996 | 2.1130 | 0.9627 | 2.6820 | 2.6638 | | 4.0976 | H9 | 3.2010 | 1.8730 | 0.9644 | 2.3202 | 4.2710 | 3.4787 | 3.4923 | 4.0976 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
C2 |
O3 |
112.134 |
|
C1 |
C2 |
O4 |
123.197 |
| C1 |
O5 |
H8 |
106.820 |
|
C2 |
C1 |
O5 |
110.999 |
| C2 |
C1 |
H6 |
108.013 |
|
C2 |
C1 |
H7 |
107.747 |
| C2 |
O3 |
H9 |
107.544 |
|
O3 |
C2 |
O4 |
124.667 |
| O5 |
C1 |
H6 |
111.689 |
|
O5 |
C1 |
H7 |
111.086 |
| H6 |
C1 |
H7 |
107.120 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability