Jump to
S1C2
Energy calculated at MP3/Def2TZVPP
| hartrees |
Energy at 0K | -166.252133 |
Energy at 298.15K | |
HF Energy | -165.723023 |
Nuclear repulsion energy | 48.966120 |
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 MP3/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 |
A1 |
4105 |
4105 |
55.70 |
|
|
|
2 |
A1 |
750 |
750 |
7.14 |
|
|
|
3 |
A1 |
606 |
606 |
180.62 |
|
|
|
4 |
A1 |
298 |
298 |
14.24 |
|
|
|
5 |
A2 |
203i |
203i |
0.00 |
|
|
|
6 |
B1 |
350 |
350 |
73.46 |
|
|
|
7 |
B2 |
4103 |
4103 |
156.96 |
|
|
|
8 |
B2 |
1544 |
1544 |
423.04 |
|
|
|
9 |
B2 |
492 |
492 |
283.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6022.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6022.6 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 MP3/Def2TZVPP
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-0.002 |
O2 |
0.000 |
1.428 |
0.077 |
O3 |
0.000 |
-1.428 |
0.077 |
H4 |
0.000 |
2.071 |
-0.615 |
H5 |
0.000 |
-2.071 |
-0.615 |
Atom - Atom Distances (Å)
|
Be1 |
O2 |
O3 |
H4 |
H5 |
Be1 | | 1.4298 | 1.4298 | 2.1598 | 2.1598 |
O2 | 1.4298 | | 2.8552 | 0.9454 | 3.5666 | O3 | 1.4298 | 2.8552 | | 3.5666 | 0.9454 | H4 | 2.1598 | 0.9454 | 3.5666 | | 4.1422 | H5 | 2.1598 | 3.5666 | 0.9454 | 4.1422 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Be1 |
O2 |
H4 |
129.699 |
|
Be1 |
O3 |
H5 |
129.699 |
O2 |
Be1 |
O3 |
173.599 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP3/Def2TZVPP
| hartrees |
Energy at 0K | -166.252895 |
Energy at 298.15K | -166.254381 |
HF Energy | -165.723700 |
Nuclear repulsion energy | 48.950406 |
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 MP3/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 |
4092 |
4092 |
25.34 |
|
|
|
2 |
A |
745 |
745 |
1.79 |
|
|
|
3 |
A |
594 |
594 |
92.82 |
|
|
|
4 |
A |
317 |
317 |
43.43 |
|
|
|
5 |
A |
193 |
193 |
140.70 |
|
|
|
6 |
B |
4090 |
4090 |
174.92 |
|
|
|
7 |
B |
1544 |
1544 |
414.87 |
|
|
|
8 |
B |
587 |
587 |
350.82 |
|
|
|
9 |
B |
309 |
309 |
79.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6235.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6235.5 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 MP3/Def2TZVPP
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
0.000 |
O2 |
0.000 |
1.430 |
-0.053 |
O3 |
0.000 |
-1.430 |
-0.053 |
H4 |
0.560 |
2.026 |
0.423 |
H5 |
-0.560 |
-2.026 |
0.423 |
Atom - Atom Distances (Å)
|
Be1 |
O2 |
O3 |
H4 |
H5 |
Be1 | | 1.4311 | 1.4311 | 2.1441 | 2.1441 |
O2 | 1.4311 | | 2.8602 | 0.9462 | 3.5335 | O3 | 1.4311 | 2.8602 | | 3.5335 | 0.9462 | H4 | 2.1441 | 0.9462 | 3.5335 | | 4.2042 | H5 | 2.1441 | 3.5335 | 0.9462 | 4.2042 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Be1 |
O2 |
H4 |
127.639 |
|
Be1 |
O3 |
H5 |
127.639 |
O2 |
Be1 |
O3 |
175.717 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability