All results from a given calculation for C3H4O2 (2-Propenoic acid)
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 |
1A' |
Energy calculated at MP2/6-31+G**
| hartrees |
Energy at 0K | -266.433799 |
Energy at 298.15K | |
HF Energy | -265.670298 |
Nuclear repulsion energy | 161.962102 |
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) |
O1 |
1.337 |
0.333 |
0.000 |
H2 |
1.779 |
1.197 |
0.000 |
O3 |
-0.486 |
1.693 |
0.000 |
C4 |
0.000 |
0.572 |
0.000 |
C5 |
-0.809 |
-0.672 |
0.000 |
H6 |
-1.877 |
-0.498 |
0.000 |
C7 |
-0.286 |
-1.908 |
0.000 |
H8 |
0.783 |
-2.071 |
0.000 |
H9 |
-0.923 |
-2.782 |
0.000 |
Atom - Atom Distances (Å)
|
O1 |
H2 |
O3 |
C4 |
C5 |
H6 |
C7 |
H8 |
H9 |
O1 | | 0.9702 | 2.2737 | 1.3580 | 2.3698 | 3.3196 | 2.7669 | 2.4667 | 3.8486 |
H2 | 0.9702 | | 2.3182 | 1.8852 | 3.1924 | 4.0297 | 3.7287 | 3.4157 | 4.8096 | O3 | 2.2737 | 2.3182 | | 1.2208 | 2.3869 | 2.5954 | 3.6064 | 3.9714 | 4.4962 | C4 | 1.3580 | 1.8852 | 1.2208 | | 1.4848 | 2.1611 | 2.4972 | 2.7568 | 3.4795 | C5 | 2.3698 | 3.1924 | 2.3869 | 1.4848 | | 1.0819 | 1.3423 | 2.1192 | 2.1131 | H6 | 3.3196 | 4.0297 | 2.5954 | 2.1611 | 1.0819 | | 2.1261 | 3.0902 | 2.4753 | C7 | 2.7669 | 3.7287 | 3.6064 | 2.4972 | 1.3423 | 2.1261 | | 1.0811 | 1.0817 | H8 | 2.4667 | 3.4157 | 3.9714 | 2.7568 | 2.1192 | 3.0902 | 1.0811 | | 1.8485 | H9 | 3.8486 | 4.8096 | 4.4962 | 3.4795 | 2.1131 | 2.4753 | 1.0817 | 1.8485 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C4 |
O3 |
123.602 |
|
O1 |
C4 |
C5 |
112.869 |
H2 |
O1 |
C4 |
106.952 |
|
O3 |
C4 |
C5 |
123.529 |
C4 |
C5 |
H6 |
113.772 |
|
C4 |
C5 |
C7 |
124.015 |
C5 |
C7 |
H8 |
121.598 |
|
C5 |
C7 |
H9 |
120.948 |
H6 |
C5 |
C7 |
122.212 |
|
H8 |
C7 |
H9 |
117.454 |
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability