All results from a given calculation for HOCH2COOH (Hydroxyacetic acid)
using model chemistry: CCSD/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 CCSD/cc-pVTZ
| hartrees |
Energy at 0K | -303.830583 |
Energy at 298.15K | |
HF Energy | -302.784700 |
Nuclear repulsion energy | 180.556415 |
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/cc-pVTZ
Geometric Data calculated at CCSD/cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-0.595 |
-0.865 |
0.000 |
C2 |
0.000 |
0.521 |
0.000 |
O3 |
-0.935 |
1.480 |
0.000 |
O4 |
1.184 |
0.736 |
0.000 |
O5 |
0.408 |
-1.840 |
0.000 |
H6 |
-1.235 |
-0.957 |
0.881 |
H7 |
-1.235 |
-0.957 |
-0.881 |
H8 |
1.244 |
-1.362 |
0.000 |
H9 |
-0.468 |
2.324 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
C1 | | 1.5083 | 2.3693 | 2.3935 | 1.3993 | 1.0925 | 1.0925 | 1.9048 | 3.1915 |
C2 | 1.5083 | | 1.3390 | 1.2036 | 2.3964 | 2.1176 | 2.1176 | 2.2567 | 1.8629 | O3 | 2.3693 | 1.3390 | | 2.2455 | 3.5815 | 2.6084 | 2.6084 | 3.5808 | 0.9644 | O4 | 2.3935 | 1.2036 | 2.2455 | | 2.6908 | 3.0810 | 3.0810 | 2.0990 | 2.2918 | O5 | 1.3993 | 2.3964 | 3.5815 | 2.6908 | | 2.0630 | 2.0630 | 0.9628 | 4.2557 | H6 | 1.0925 | 2.1176 | 2.6084 | 3.0810 | 2.0630 | | 1.7618 | 2.6614 | 3.4825 | H7 | 1.0925 | 2.1176 | 2.6084 | 3.0810 | 2.0630 | 1.7618 | | 2.6614 | 3.4825 | H8 | 1.9048 | 2.2567 | 3.5808 | 2.0990 | 0.9628 | 2.6614 | 2.6614 | | 4.0643 | H9 | 3.1915 | 1.8629 | 0.9644 | 2.2918 | 4.2557 | 3.4825 | 3.4825 | 4.0643 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O3 |
112.500 |
|
C1 |
C2 |
O4 |
123.530 |
C1 |
O5 |
H8 |
106.015 |
|
C2 |
C1 |
O5 |
110.960 |
C2 |
C1 |
H6 |
107.955 |
|
C2 |
C1 |
H7 |
107.955 |
C2 |
O3 |
H9 |
106.818 |
|
O3 |
C2 |
O4 |
123.970 |
O5 |
C1 |
H6 |
111.170 |
|
O5 |
C1 |
H7 |
111.170 |
H6 |
C1 |
H7 |
107.473 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability