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S1C2
Vibrational Frequencies calculated at CCSD/6-31+G**
Geometric Data calculated at CCSD/6-31+G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at CCSD/6-31+G**
| hartrees |
Energy at 0K | -189.276884 |
Energy at 298.15K | |
HF Energy | -188.765682 |
Nuclear repulsion energy | 69.665188 |
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/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3879 |
3623 |
67.18 |
|
|
|
2 |
A' |
3093 |
2888 |
67.11 |
|
|
|
3 |
A' |
1890 |
1765 |
306.41 |
|
|
|
4 |
A' |
1467 |
1370 |
1.43 |
|
|
|
5 |
A' |
1306 |
1220 |
333.68 |
|
|
|
6 |
A' |
1136 |
1061 |
49.90 |
|
|
|
7 |
A' |
658 |
614 |
10.94 |
|
|
|
8 |
A" |
1051 |
981 |
0.15 |
|
|
|
9 |
A" |
506 |
472 |
108.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7492.8 cm
-1
Scaled (by 0.9338) Zero Point Vibrational Energy (zpe) 6996.8 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Geometric Data calculated at CCSD/6-31+G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.388 |
0.000 |
O2 |
-0.905 |
-0.622 |
0.000 |
O3 |
1.186 |
0.190 |
0.000 |
H4 |
-0.450 |
1.390 |
0.000 |
H5 |
-1.800 |
-0.260 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
H4 |
H5 |
C1 | | 1.3565 | 1.2027 | 1.0982 | 1.9136 |
O2 | 1.3565 | | 2.2431 | 2.0633 | 0.9657 | O3 | 1.2027 | 2.2431 | | 2.0291 | 3.0201 | H4 | 1.0982 | 2.0633 | 2.0291 | | 2.1328 | H5 | 1.9136 | 0.9657 | 3.0201 | 2.1328 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H5 |
109.841 |
|
O2 |
C1 |
O3 |
122.332 |
O2 |
C1 |
H4 |
113.987 |
|
O3 |
C1 |
H4 |
123.681 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability