All results from a given calculation for CHOCH2OH (hydroxy acetaldehyde)
using model chemistry: MP2/6-31+G**
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
CS H in |
1A' |
Energy calculated at MP2/6-31+G**
| hartrees |
Energy at 0K | -228.423813 |
Energy at 298.15K | |
HF Energy | -227.779934 |
Nuclear repulsion energy | 118.957534 |
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 MP2/6-31+G**
Geometric Data calculated at MP2/6-31+G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.939 |
0.000 |
C2 |
0.933 |
-0.243 |
0.000 |
O3 |
-1.354 |
0.545 |
0.000 |
O4 |
0.516 |
-1.398 |
0.000 |
H5 |
-1.358 |
-0.427 |
0.000 |
H6 |
0.223 |
1.549 |
0.882 |
H7 |
0.223 |
1.549 |
-0.882 |
H8 |
2.012 |
-0.026 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
O4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.5060 | 1.4096 | 2.3926 | 1.9258 | 1.0959 | 1.0959 | 2.2316 |
C2 | 1.5060 | | 2.4190 | 1.2275 | 2.2987 | 2.1204 | 2.1204 | 1.1006 | O3 | 1.4096 | 2.4190 | | 2.6962 | 0.9719 | 2.0669 | 2.0669 | 3.4140 | O4 | 2.3926 | 1.2275 | 2.6962 | | 2.1105 | 3.0900 | 3.0900 | 2.0298 | H5 | 1.9258 | 2.2987 | 0.9719 | 2.1105 | | 2.6800 | 2.6800 | 3.3940 | H6 | 1.0959 | 2.1204 | 2.0669 | 3.0900 | 2.6800 | | 1.7649 | 2.5421 | H7 | 1.0959 | 2.1204 | 2.0669 | 3.0900 | 2.6800 | 1.7649 | | 2.5421 | H8 | 2.2316 | 1.1006 | 3.4140 | 2.0298 | 3.3940 | 2.5421 | 2.5421 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O4 |
121.828 |
|
C1 |
C2 |
H8 |
116.917 |
C1 |
O3 |
H5 |
106.475 |
|
C2 |
C1 |
O3 |
112.084 |
C2 |
C1 |
H6 |
108.129 |
|
C2 |
C1 |
H7 |
108.129 |
O3 |
C1 |
H6 |
110.536 |
|
O3 |
C1 |
H7 |
110.536 |
O4 |
C2 |
H8 |
121.256 |
|
H6 |
C1 |
H7 |
107.258 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability