All results from a given calculation for C4H6O2 (Crotonic Acid)
using model chemistry: CCSD(T)=FULL/TZVP
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/TZVP
| hartrees |
Energy at 0K | -305.937301 |
Energy at 298.15K | |
HF Energy | -304.800904 |
Nuclear repulsion energy | 219.672145 |
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/TZVP
Geometric Data calculated at CCSD(T)=FULL/TZVP
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-1.100 |
-0.382 |
0.000 |
C2 |
0.000 |
0.607 |
0.000 |
C3 |
1.302 |
0.285 |
0.000 |
C4 |
2.414 |
1.291 |
0.000 |
O5 |
-0.673 |
-1.675 |
0.000 |
O6 |
-2.276 |
-0.089 |
0.000 |
H7 |
-0.334 |
1.640 |
0.000 |
H8 |
1.583 |
-0.764 |
0.000 |
H9 |
2.028 |
2.312 |
0.000 |
H10 |
3.050 |
1.158 |
0.881 |
H11 |
3.050 |
1.158 |
-0.881 |
H12 |
-1.481 |
-2.211 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
C1 | | 1.4789 | 2.4923 | 3.8918 | 1.3615 | 1.2123 | 2.1615 | 2.7093 | 4.1278 | 4.5124 | 4.5124 | 1.8684 |
C2 | 1.4789 | | 1.3412 | 2.5093 | 2.3794 | 2.3802 | 1.0847 | 2.0942 | 2.6494 | 3.2216 | 3.2216 | 3.1834 | C3 | 2.4923 | 1.3412 | | 1.4999 | 2.7827 | 3.5975 | 2.1235 | 1.0862 | 2.1532 | 2.1429 | 2.1429 | 3.7380 | C4 | 3.8918 | 2.5093 | 1.4999 | | 4.2815 | 4.8892 | 2.7699 | 2.2173 | 1.0916 | 1.0941 | 1.0941 | 5.2379 | O5 | 1.3615 | 2.3794 | 2.7827 | 4.2815 | | 2.2546 | 3.3316 | 2.4329 | 4.8160 | 4.7604 | 4.7604 | 0.9690 | O6 | 1.2123 | 2.3802 | 3.5975 | 4.8892 | 2.2546 | | 2.6001 | 3.9173 | 4.9285 | 5.5401 | 5.5401 | 2.2660 | H7 | 2.1615 | 1.0847 | 2.1235 | 2.7699 | 3.3316 | 2.6001 | | 3.0740 | 2.4555 | 3.5289 | 3.5289 | 4.0175 | H8 | 2.7093 | 2.0942 | 1.0862 | 2.2173 | 2.4329 | 3.9173 | 3.0740 | | 3.1085 | 2.5735 | 2.5735 | 3.3877 | H9 | 4.1278 | 2.6494 | 2.1532 | 1.0916 | 4.8160 | 4.9285 | 2.4555 | 3.1085 | | 1.7752 | 1.7752 | 5.7244 | H10 | 4.5124 | 3.2216 | 2.1429 | 1.0941 | 4.7604 | 5.5401 | 3.5289 | 2.5735 | 1.7752 | | 1.7617 | 5.7139 | H11 | 4.5124 | 3.2216 | 2.1429 | 1.0941 | 4.7604 | 5.5401 | 3.5289 | 2.5735 | 1.7752 | 1.7617 | | 5.7139 | H12 | 1.8684 | 3.1834 | 3.7380 | 5.2379 | 0.9690 | 2.2660 | 4.0175 | 3.3877 | 5.7244 | 5.7139 | 5.7139 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
124.128 |
|
C1 |
C2 |
H7 |
114.061 |
C1 |
O5 |
H12 |
105.344 |
|
C2 |
C1 |
O5 |
113.732 |
C2 |
C1 |
O6 |
124.056 |
|
C2 |
C3 |
C4 |
123.970 |
C2 |
C3 |
H8 |
118.879 |
|
C3 |
C2 |
H7 |
121.811 |
C3 |
C4 |
H9 |
111.403 |
|
C3 |
C4 |
H10 |
110.423 |
C3 |
C4 |
H11 |
110.423 |
|
C4 |
C3 |
H8 |
117.151 |
O5 |
C1 |
O6 |
122.212 |
|
H9 |
C4 |
H10 |
108.620 |
H9 |
C4 |
H11 |
108.620 |
|
H10 |
C4 |
H11 |
107.233 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability