Jump to
S1C2
Energy calculated at QCISD(T)/cc-pVDZ
| hartrees |
Energy at 0K | -166.097172 |
Energy at 298.15K | |
HF Energy | -165.654926 |
Nuclear repulsion energy | 48.267260 |
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)/cc-pVDZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3958 |
3772 |
|
|
|
|
2 |
A1 |
730 |
695 |
|
|
|
|
3 |
A1 |
647 |
617 |
|
|
|
|
4 |
A1 |
297 |
283 |
|
|
|
|
5 |
A2 |
228i |
217i |
|
|
|
|
6 |
B1 |
337 |
321 |
|
|
|
|
7 |
B2 |
3955 |
3770 |
|
|
|
|
8 |
B2 |
1507 |
1437 |
|
|
|
|
9 |
B2 |
526 |
502 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5864.9 cm
-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 5589.9 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 QCISD(T)/cc-pVDZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
0.015 |
O2 |
0.000 |
1.453 |
0.084 |
O3 |
0.000 |
-1.453 |
0.084 |
H4 |
0.000 |
2.001 |
-0.705 |
H5 |
0.000 |
-2.001 |
-0.705 |
Atom - Atom Distances (Å)
|
Be1 |
O2 |
O3 |
H4 |
H5 |
Be1 | | 1.4545 | 1.4545 | 2.1261 | 2.1261 |
O2 | 1.4545 | | 2.9056 | 0.9607 | 3.5424 | O3 | 1.4545 | 2.9056 | | 3.5424 | 0.9607 | H4 | 2.1261 | 0.9607 | 3.5424 | | 4.0012 | H5 | 2.1261 | 3.5424 | 0.9607 | 4.0012 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Be1 |
O2 |
H4 |
122.020 |
|
Be1 |
O3 |
H5 |
122.020 |
O2 |
Be1 |
O3 |
174.513 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at QCISD(T)/cc-pVDZ
| hartrees |
Energy at 0K | -166.098091 |
Energy at 298.15K | -166.099658 |
HF Energy | -165.655213 |
Nuclear repulsion energy | 48.242950 |
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)/cc-pVDZ
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 |
3936 |
3751 |
|
|
|
|
2 |
A |
722 |
689 |
|
|
|
|
3 |
A |
646 |
616 |
|
|
|
|
4 |
A |
299 |
285 |
|
|
|
|
5 |
A |
248 |
236 |
|
|
|
|
6 |
B |
3935 |
3750 |
|
|
|
|
7 |
B |
1505 |
1434 |
|
|
|
|
8 |
B |
620 |
591 |
|
|
|
|
9 |
B |
296 |
282 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6103.3 cm
-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 5817.1 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 QCISD(T)/cc-pVDZ
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-0.033 |
O2 |
0.000 |
1.456 |
-0.063 |
O3 |
0.000 |
-1.456 |
-0.063 |
H4 |
0.539 |
1.945 |
0.567 |
H5 |
-0.539 |
-1.945 |
0.567 |
Atom - Atom Distances (Å)
|
Be1 |
O2 |
O3 |
H4 |
H5 |
Be1 | | 1.4564 | 1.4564 | 2.1057 | 2.1057 |
O2 | 1.4564 | | 2.9122 | 0.9622 | 3.5007 | O3 | 1.4564 | 2.9122 | | 3.5007 | 0.9622 | H4 | 2.1057 | 0.9622 | 3.5007 | | 4.0368 | H5 | 2.1057 | 3.5007 | 0.9622 | 4.0368 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Be1 |
O2 |
H4 |
119.663 |
|
Be1 |
O3 |
H5 |
119.663 |
O2 |
Be1 |
O3 |
177.694 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability