Jump to
S1C2
Energy calculated at MP2/6-31+G**
| hartrees |
Energy at 0K | -151.167720 |
Energy at 298.15K | -151.169996 |
HF Energy | -150.778817 |
Nuclear repulsion energy | 36.433204 |
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 MP2/6-31+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 |
3823 |
3596 |
14.49 |
79.75 |
0.16 |
0.27 |
2 |
A |
1438 |
1353 |
0.01 |
6.49 |
0.55 |
0.71 |
3 |
A |
906 |
852 |
1.16 |
8.71 |
0.18 |
0.30 |
4 |
A |
373 |
351 |
235.33 |
0.67 |
0.65 |
0.79 |
5 |
B |
3825 |
3597 |
70.82 |
22.93 |
0.75 |
0.86 |
6 |
B |
1293 |
1216 |
118.69 |
1.12 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5828.3 cm
-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 5482.1 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 MP2/6-31+G**
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.736 |
-0.052 |
O2 |
0.000 |
-0.736 |
-0.052 |
H3 |
0.836 |
0.887 |
0.417 |
H4 |
-0.836 |
-0.887 |
0.417 |
Atom - Atom Distances (Å)
|
O1 |
O2 |
H3 |
H4 |
O1 | | 1.4725 | 0.9705 | 1.8850 |
O2 | 1.4725 | | 1.8850 | 0.9705 | H3 | 0.9705 | 1.8850 | | 2.4375 | H4 | 1.8850 | 0.9705 | 2.4375 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
O2 |
H4 |
98.924 |
|
O2 |
O1 |
H3 |
98.924 |
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2/6-31+G**
| hartrees |
Energy at 0K | -151.166425 |
Energy at 298.15K | |
HF Energy | -150.777165 |
Nuclear repulsion energy | 36.303744 |
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 MP2/6-31+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 |
Ag |
3839 |
3611 |
0.00 |
|
|
|
2 |
Ag |
1510 |
1420 |
0.00 |
|
|
|
3 |
Ag |
903 |
849 |
0.00 |
|
|
|
4 |
Au |
305i |
287i |
320.05 |
|
|
|
5 |
Bu |
3846 |
3618 |
107.29 |
|
|
|
6 |
Bu |
1230 |
1157 |
151.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5511.3 cm
-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 5183.9 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 MP2/6-31+G**
Point Group is C2h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.741 |
0.000 |
O2 |
0.000 |
-0.741 |
0.000 |
H3 |
0.961 |
0.870 |
0.000 |
H4 |
-0.961 |
-0.870 |
0.000 |
Atom - Atom Distances (Å)
|
O1 |
O2 |
H3 |
H4 |
O1 | | 1.4817 | 0.9699 | 1.8759 |
O2 | 1.4817 | | 1.8759 | 0.9699 | H3 | 0.9699 | 1.8759 | | 2.5930 | H4 | 1.8759 | 0.9699 | 2.5930 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
O2 |
H4 |
97.650 |
|
O2 |
O1 |
H3 |
97.650 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability