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S1C2
Vibrational Frequencies calculated at MP3/Def2TZVPP
Geometric Data calculated at MP3/Def2TZVPP
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP3/Def2TZVPP
| hartrees |
Energy at 0K | -189.469668 |
Energy at 298.15K | |
HF Energy | -188.843856 |
Nuclear repulsion energy | 70.449597 |
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 MP3/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' |
3933 |
3933 |
82.80 |
|
|
|
2 |
A' |
3061 |
3061 |
62.96 |
|
|
|
3 |
A' |
1940 |
1940 |
309.32 |
|
|
|
4 |
A' |
1465 |
1465 |
1.12 |
|
|
|
5 |
A' |
1329 |
1329 |
334.34 |
|
|
|
6 |
A' |
1160 |
1160 |
46.80 |
|
|
|
7 |
A' |
682 |
682 |
10.55 |
|
|
|
8 |
A" |
1069 |
1069 |
0.08 |
|
|
|
9 |
A" |
511 |
511 |
89.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7575.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7575.1 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 MP3/Def2TZVPP
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.382 |
0.000 |
O2 |
-0.891 |
-0.623 |
0.000 |
O3 |
1.170 |
0.197 |
0.000 |
H4 |
-0.459 |
1.379 |
0.000 |
H5 |
-1.777 |
-0.262 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
H4 |
H5 |
C1 | | 1.3435 | 1.1850 | 1.0969 | 1.8901 |
O2 | 1.3435 | | 2.2186 | 2.0480 | 0.9564 | O3 | 1.1850 | 2.2186 | | 2.0126 | 2.9827 | H4 | 1.0969 | 2.0480 | 2.0126 | | 2.1047 | H5 | 1.8901 | 0.9564 | 2.9827 | 2.1047 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H5 |
109.380 |
|
O2 |
C1 |
O3 |
122.551 |
O2 |
C1 |
H4 |
113.730 |
|
O3 |
C1 |
H4 |
123.719 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability