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S1C2
Vibrational Frequencies calculated at B2PLYP=FULL/aug-cc-pVTZ
Geometric Data calculated at B2PLYP=FULL/aug-cc-pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at B2PLYP=FULL/aug-cc-pVTZ
| hartrees |
Energy at 0K | -194.286981 |
Energy at 298.15K | |
HF Energy | -194.010287 |
Nuclear repulsion energy | 132.872662 |
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 B2PLYP=FULL/aug-cc-pVTZ
Geometric Data calculated at B2PLYP=FULL/aug-cc-pVTZ
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-1.538 |
-0.515 |
0.128 |
C2 |
-0.633 |
0.637 |
-0.292 |
C3 |
0.760 |
0.546 |
0.295 |
O4 |
1.386 |
-0.632 |
-0.216 |
H5 |
-2.528 |
-0.415 |
-0.313 |
H6 |
-1.657 |
-0.540 |
1.212 |
H7 |
-1.121 |
-1.468 |
-0.185 |
H8 |
-0.546 |
0.667 |
-1.379 |
H9 |
-1.067 |
1.589 |
0.018 |
H10 |
0.701 |
0.501 |
1.387 |
H11 |
1.339 |
1.432 |
0.021 |
H12 |
2.258 |
-0.715 |
0.177 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
C1 | | 1.5237 | 2.5362 | 2.9469 | 1.0886 | 1.0904 | 1.0871 | 2.1571 | 2.1586 | 2.7625 | 3.4751 | 3.8018 |
C2 | 1.5237 | | 1.5141 | 2.3859 | 2.1674 | 2.1669 | 2.1634 | 1.0909 | 1.0914 | 2.1492 | 2.1490 | 3.2257 | C3 | 2.5362 | 1.5141 | | 1.4284 | 3.4789 | 2.8036 | 2.7970 | 2.1265 | 2.1214 | 1.0946 | 1.0931 | 1.9619 | O4 | 2.9469 | 2.3859 | 1.4284 | | 3.9217 | 3.3629 | 2.6431 | 2.6027 | 3.3172 | 2.0786 | 2.0773 | 0.9596 | H5 | 1.0886 | 2.1674 | 3.4789 | 3.9217 | | 1.7608 | 1.7626 | 2.4971 | 2.5021 | 3.7630 | 4.2982 | 4.8206 | H6 | 1.0904 | 2.1669 | 2.8036 | 3.3629 | 1.7608 | | 1.7611 | 3.0667 | 2.5110 | 2.5840 | 3.7789 | 4.0535 | H7 | 1.0871 | 2.1634 | 2.7970 | 2.6431 | 1.7626 | 1.7611 | | 2.5130 | 3.0644 | 3.1097 | 3.8080 | 3.4806 | H8 | 2.1571 | 1.0909 | 2.1265 | 2.6027 | 2.4971 | 3.0667 | 2.5130 | | 1.7532 | 3.0390 | 2.4693 | 3.4919 | H9 | 2.1586 | 1.0914 | 2.1214 | 3.3172 | 2.5021 | 2.5110 | 3.0644 | 1.7532 | | 2.4868 | 2.4108 | 4.0482 | H10 | 2.7625 | 2.1492 | 1.0946 | 2.0786 | 3.7630 | 2.5840 | 3.1097 | 3.0390 | 2.4868 | | 1.7715 | 2.3165 | H11 | 3.4751 | 2.1490 | 1.0931 | 2.0773 | 4.2982 | 3.7789 | 3.8080 | 2.4693 | 2.4108 | 1.7715 | | 2.3402 | H12 | 3.8018 | 3.2257 | 1.9619 | 0.9596 | 4.8206 | 4.0535 | 3.4806 | 3.4919 | 4.0482 | 2.3165 | 2.3402 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
113.206 |
|
C1 |
C2 |
H8 |
110.083 |
C1 |
C2 |
H9 |
110.163 |
|
C2 |
C1 |
H5 |
111.038 |
C2 |
C1 |
H6 |
110.887 |
|
C2 |
C1 |
H7 |
110.801 |
C2 |
C3 |
O4 |
108.323 |
|
C2 |
C3 |
H10 |
109.905 |
C2 |
C3 |
H11 |
109.977 |
|
C3 |
C2 |
H8 |
108.340 |
C3 |
C2 |
H9 |
107.917 |
|
C3 |
O4 |
H12 |
108.896 |
O4 |
C3 |
H10 |
110.250 |
|
O4 |
C3 |
H11 |
110.238 |
H5 |
C1 |
H6 |
107.814 |
|
H5 |
C1 |
H7 |
108.216 |
H6 |
C1 |
H7 |
107.957 |
|
H8 |
C2 |
H9 |
106.907 |
H10 |
C3 |
H11 |
108.147 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability