Jump to
S1C2
Vibrational Frequencies calculated at CID/Def2TZVPP
Geometric Data calculated at CID/Def2TZVPP
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CID/Def2TZVPP
| | hartrees |
| Energy at 0K | -189.405176 |
| Energy at 298.15K | |
| HF Energy | -188.844623 |
| Nuclear repulsion energy | 70.815454 |
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 CID/Def2TZVPP
| 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' |
4022 |
4022 |
98.40 |
|
|
|
| 2 |
A' |
3122 |
3122 |
65.71 |
|
|
|
| 3 |
A' |
1975 |
1975 |
342.72 |
|
|
|
| 4 |
A' |
1497 |
1497 |
1.66 |
|
|
|
| 5 |
A' |
1353 |
1353 |
360.25 |
|
|
|
| 6 |
A' |
1185 |
1185 |
36.99 |
|
|
|
| 7 |
A' |
698 |
698 |
10.76 |
|
|
|
| 8 |
A" |
1109 |
1109 |
0.54 |
|
|
|
| 9 |
A" |
519 |
519 |
93.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7739.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7739.0 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 CID/Def2TZVPP
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.379 |
0.000 |
| O2 |
-0.887 |
-0.619 |
0.000 |
| O3 |
1.165 |
0.197 |
0.000 |
| H4 |
-0.456 |
1.372 |
0.000 |
| H5 |
-1.771 |
-0.270 |
0.000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
H4 |
H5 |
| C1 | | 1.3351 | 1.1794 | 1.0920 | 1.8865 |
O2 | 1.3351 | | 2.2079 | 2.0363 | 0.9505 | O3 | 1.1794 | 2.2079 | | 2.0022 | 2.9731 | H4 | 1.0920 | 2.0363 | 2.0022 | | 2.1035 | H5 | 1.8865 | 0.9505 | 2.9731 | 2.1035 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
O2 |
H5 |
110.114 |
|
O2 |
C1 |
O3 |
122.708 |
| O2 |
C1 |
H4 |
113.690 |
|
O3 |
C1 |
H4 |
123.602 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability