Jump to
S1C2
Energy calculated at CCSD(T)=FULL/Def2TZVPP
| hartrees |
Energy at 0K | -151.403831 |
Energy at 298.15K | -151.406094 |
HF Energy | -150.843793 |
Nuclear repulsion energy | 36.782953 |
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(T)=FULL/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 |
3807 |
3807 |
|
|
|
|
2 |
A |
1439 |
1439 |
|
|
|
|
3 |
A |
908 |
908 |
|
|
|
|
4 |
A |
357 |
357 |
|
|
|
|
5 |
B |
3807 |
3807 |
|
|
|
|
6 |
B |
1324 |
1324 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5821.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5821.4 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(T)=FULL/Def2TZVPP
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.728 |
-0.057 |
O2 |
0.000 |
-0.728 |
-0.057 |
H3 |
0.800 |
0.890 |
0.455 |
H4 |
-0.800 |
-0.890 |
0.455 |
Atom - Atom Distances (Å)
|
O1 |
O2 |
H3 |
H4 |
O1 | | 1.4564 | 0.9629 | 1.8759 |
O2 | 1.4564 | | 1.8759 | 0.9629 | H3 | 0.9629 | 1.8759 | | 2.3928 | H4 | 1.8759 | 0.9629 | 2.3928 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
O2 |
H4 |
99.668 |
|
O2 |
O1 |
H3 |
99.668 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCSD(T)=FULL/Def2TZVPP
| hartrees |
Energy at 0K | -151.402225 |
Energy at 298.15K | |
HF Energy | -150.841832 |
Nuclear repulsion energy | 36.638213 |
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(T)=FULL/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 |
Ag |
3830 |
3830 |
|
|
|
|
2 |
Ag |
1530 |
1530 |
|
|
|
|
3 |
Ag |
905 |
905 |
|
|
|
|
4 |
Au |
313i |
313i |
|
|
|
|
5 |
Bu |
3838 |
3838 |
|
|
|
|
6 |
Bu |
1247 |
1247 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5518.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5518.3 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(T)=FULL/Def2TZVPP
Point Group is C2h
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability