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S1C2
Vibrational Frequencies calculated at CCSD(T)=FULL/TZVP
Geometric Data calculated at CCSD(T)=FULL/TZVP
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at CCSD(T)=FULL/TZVP
| | hartrees |
| Energy at 0K | -230.762567 |
| Energy at 298.15K | |
| HF Energy | -229.840761 |
| Nuclear repulsion energy | 161.566909 |
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 C1
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| O1 |
-0.038 |
-0.835 |
0.050 |
| C2 |
1.287 |
-0.484 |
-0.016 |
| C3 |
-0.921 |
0.181 |
0.354 |
| C4 |
1.783 |
0.751 |
-0.147 |
| C5 |
-2.117 |
0.245 |
-0.229 |
| H6 |
1.910 |
-1.368 |
0.036 |
| H7 |
-0.588 |
0.855 |
1.138 |
| H8 |
2.856 |
0.877 |
-0.184 |
| H9 |
1.160 |
1.629 |
-0.247 |
| H10 |
-2.830 |
0.992 |
0.087 |
| H11 |
-2.396 |
-0.455 |
-1.006 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| O1 | | 1.3721 | 1.3793 | 2.4223 | 2.3588 | 2.0196 | 2.0835 | 3.3701 | 2.7562 | 3.3373 | 2.6120 |
C2 | 1.3721 | | 2.3350 | 1.3371 | 3.4873 | 1.0826 | 2.5768 | 2.0837 | 2.1299 | 4.3753 | 3.8143 | C3 | 1.3793 | 2.3350 | | 2.8080 | 1.3321 | 3.2423 | 1.0864 | 3.8775 | 2.6060 | 2.0921 | 2.1051 | C4 | 2.4223 | 1.3371 | 2.8080 | | 3.9331 | 2.1303 | 2.6989 | 1.0808 | 1.0815 | 4.6255 | 4.4337 | C5 | 2.3588 | 3.4873 | 1.3321 | 3.9331 | | 4.3456 | 2.1398 | 5.0126 | 3.5577 | 1.0811 | 1.0821 | H6 | 2.0196 | 1.0826 | 3.2423 | 2.1303 | 4.3456 | | 3.5210 | 2.4459 | 3.1027 | 5.2958 | 4.5237 | H7 | 2.0835 | 2.5768 | 1.0864 | 2.6989 | 2.1398 | 3.5210 | | 3.6890 | 2.3615 | 2.4801 | 3.0957 | H8 | 3.3701 | 2.0837 | 3.8775 | 1.0808 | 5.0126 | 2.4459 | 3.6890 | | 1.8558 | 5.6937 | 5.4803 | H9 | 2.7562 | 2.1299 | 2.6060 | 1.0815 | 3.5577 | 3.1027 | 2.3615 | 1.8558 | | 4.0551 | 4.1917 | H10 | 3.3373 | 4.3753 | 2.0921 | 4.6255 | 1.0811 | 5.2958 | 2.4801 | 5.6937 | 4.0551 | | 1.8650 | H11 | 2.6120 | 3.8143 | 2.1051 | 4.4337 | 1.0821 | 4.5237 | 3.0957 | 5.4803 | 4.1917 | 1.8650 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| O1 |
C2 |
C4 |
126.786 |
|
O1 |
C2 |
H6 |
110.168 |
| O1 |
C3 |
C5 |
120.902 |
|
O1 |
C3 |
H7 |
114.830 |
| C2 |
O1 |
C3 |
116.131 |
|
C2 |
C4 |
H8 |
118.645 |
| C2 |
C4 |
H9 |
123.091 |
|
C3 |
C5 |
H10 |
119.853 |
| C3 |
C5 |
H11 |
121.019 |
|
C4 |
C2 |
H6 |
123.037 |
| C5 |
C3 |
H7 |
124.126 |
|
H8 |
C4 |
H9 |
118.239 |
| H10 |
C5 |
H11 |
119.117 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability