Jump to
S1C2
Energy calculated at QCISD(T)/TZVP
| hartrees |
Energy at 0K | -151.276395 |
Energy at 298.15K | -151.278639 |
HF Energy | -150.832432 |
Nuclear repulsion energy | 36.498049 |
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 QCISD(T)/TZVP
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 |
3798 |
3658 |
|
|
|
|
2 |
A |
1431 |
1378 |
|
|
|
|
3 |
A |
883 |
850 |
|
|
|
|
4 |
A |
347 |
334 |
|
|
|
|
5 |
B |
3797 |
3658 |
|
|
|
|
6 |
B |
1269 |
1222 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5762.2 cm
-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 5550.2 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 QCISD(T)/TZVP
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.735 |
-0.052 |
O2 |
0.000 |
-0.735 |
-0.052 |
H3 |
0.835 |
0.888 |
0.412 |
H4 |
-0.835 |
-0.888 |
0.412 |
Atom - Atom Distances (Å)
|
O1 |
O2 |
H3 |
H4 |
O1 | | 1.4705 | 0.9672 | 1.8834 |
O2 | 1.4705 | | 1.8834 | 0.9672 | H3 | 0.9672 | 1.8834 | | 2.4377 | H4 | 1.8834 | 0.9672 | 2.4377 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
O2 |
H4 |
99.093 |
|
O2 |
O1 |
H3 |
99.093 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at QCISD(T)/TZVP
| hartrees |
Energy at 0K | -151.275235 |
Energy at 298.15K | |
HF Energy | -150.831024 |
Nuclear repulsion energy | 36.365612 |
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 QCISD(T)/TZVP
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 |
3816 |
3676 |
|
|
|
|
2 |
Ag |
1501 |
1446 |
|
|
|
|
3 |
Ag |
879 |
846 |
|
|
|
|
4 |
Au |
294i |
283i |
|
|
|
|
5 |
Bu |
3822 |
3682 |
|
|
|
|
6 |
Bu |
1220 |
1175 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5472.0 cm
-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 5270.6 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 QCISD(T)/TZVP
Point Group is C2h
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability