All results from a given calculation for HCOOH (Formic acid)
using model chemistry: CCSD(T)=FULL/aug-cc-pVQZ
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(T)=FULL/aug-cc-pVQZ
| | hartrees |
| Energy at 0K | -189.660392 |
| Energy at 298.15K | |
| HF Energy | -188.857274 |
| Nuclear repulsion energy | 70.402853 |
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)=FULL/aug-cc-pVQZ
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVQZ
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.421 |
0.000 |
| O2 |
-1.029 |
-0.439 |
0.000 |
| O3 |
1.156 |
0.107 |
0.000 |
| H4 |
-0.371 |
1.448 |
0.000 |
| H5 |
-0.650 |
-1.327 |
0.000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
H4 |
H5 |
| C1 | | 1.3408 | 1.1981 | 1.0919 | 1.8658 |
O2 | 1.3408 | | 2.2520 | 1.9984 | 0.9660 | O3 | 1.1981 | 2.2520 | | 2.0323 | 2.3069 | H4 | 1.0919 | 1.9984 | 2.0323 | | 2.7899 | H5 | 1.8658 | 0.9660 | 2.3069 | 2.7899 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
O2 |
H5 |
106.840 |
|
O2 |
C1 |
O3 |
124.906 |
| O2 |
C1 |
H4 |
110.046 |
|
O3 |
C1 |
H4 |
125.048 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability