Jump to
S1C2
Energy calculated at MP2=FULL/6-31G(2df,p)
| hartrees |
Energy at 0K | -151.256824 |
Energy at 298.15K | -151.259126 |
HF Energy | -150.785250 |
Nuclear repulsion energy | 36.990915 |
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 MP2=FULL/6-31G(2df,p)
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 |
3837 |
3606 |
15.48 |
63.77 |
0.16 |
0.28 |
2 |
A |
1456 |
1368 |
0.20 |
5.82 |
0.55 |
0.71 |
3 |
A |
940 |
883 |
0.93 |
5.17 |
0.19 |
0.32 |
4 |
A |
386 |
363 |
168.27 |
4.32 |
0.75 |
0.86 |
5 |
B |
3837 |
3607 |
54.45 |
28.78 |
0.75 |
0.86 |
6 |
B |
1356 |
1275 |
125.95 |
1.63 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5905.8 cm
-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 5550.8 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 MP2=FULL/6-31G(2df,p)
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.722 |
-0.059 |
O2 |
0.000 |
-0.722 |
-0.059 |
H3 |
0.789 |
0.882 |
0.471 |
H4 |
-0.789 |
-0.882 |
0.471 |
Atom - Atom Distances (Å)
|
O1 |
O2 |
H3 |
H4 |
O1 | | 1.4449 | 0.9635 | 1.8645 |
O2 | 1.4449 | | 1.8645 | 0.9635 | H3 | 0.9635 | 1.8645 | | 2.3664 | H4 | 1.8645 | 0.9635 | 2.3664 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
O2 |
H4 |
99.512 |
|
O2 |
O1 |
H3 |
99.512 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2=FULL/6-31G(2df,p)
| hartrees |
Energy at 0K | -151.255128 |
Energy at 298.15K | |
HF Energy | -150.782990 |
Nuclear repulsion energy | 36.825556 |
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 MP2=FULL/6-31G(2df,p)
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
3859 |
3627 |
0.00 |
|
|
|
2 |
Ag |
1555 |
1462 |
0.00 |
|
|
|
3 |
Ag |
941 |
885 |
0.00 |
|
|
|
4 |
Au |
296i |
278i |
263.05 |
|
|
|
5 |
Bu |
3868 |
3635 |
100.46 |
|
|
|
6 |
Bu |
1272 |
1196 |
155.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5599.6 cm
-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 5263.1 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 MP2=FULL/6-31G(2df,p)
Point Group is C2h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.728 |
0.000 |
O2 |
0.000 |
-0.728 |
0.000 |
H3 |
0.954 |
0.859 |
0.000 |
H4 |
-0.954 |
-0.859 |
0.000 |
Atom - Atom Distances (Å)
|
O1 |
O2 |
H3 |
H4 |
O1 | | 1.4565 | 0.9627 | 1.8518 |
O2 | 1.4565 | | 1.8518 | 0.9627 | H3 | 0.9627 | 1.8518 | | 2.5672 | H4 | 1.8518 | 0.9627 | 2.5672 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
O2 |
H4 |
97.811 |
|
O2 |
O1 |
H3 |
97.811 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability