All results from a given calculation for HCOOH (Formic acid)
using model chemistry: QCISD(TQ)/6-311+G(3df,2p)
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
CS |
1A' |
Energy calculated at QCISD(TQ)/6-311+G(3df,2p)
| hartrees |
Energy at 0K | -189.500567 |
Energy at 298.15K | |
HF Energy | -188.840053 |
Nuclear repulsion energy | 70.268982 |
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 QCISD(TQ)/6-311+G(3df,2p)
Geometric Data calculated at QCISD(TQ)/6-311+G(3df,2p)
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.421 |
0.000 |
O2 |
-1.030 |
-0.441 |
0.000 |
O3 |
1.158 |
0.110 |
0.000 |
H4 |
-0.374 |
1.451 |
0.000 |
H5 |
-0.651 |
-1.331 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
H4 |
H5 |
C1 | | 1.3436 | 1.1996 | 1.0953 | 1.8694 |
O2 | 1.3436 | | 2.2570 | 2.0024 | 0.9675 | O3 | 1.1996 | 2.2570 | | 2.0364 | 2.3129 | H4 | 1.0953 | 2.0024 | 2.0364 | | 2.7956 | H5 | 1.8694 | 0.9675 | 2.3129 | 2.7956 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H5 |
106.842 |
|
O2 |
C1 |
O3 |
125.012 |
O2 |
C1 |
H4 |
109.957 |
|
O3 |
C1 |
H4 |
125.031 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability