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S1C2
S1C3
Energy calculated at MP2/CEP-31G
| hartrees |
Energy at 0K | -33.902898 |
Energy at 298.15K | |
HF Energy | -33.662108 |
Nuclear repulsion energy | 24.927004 |
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/CEP-31G
Geometric Data calculated at MP2/CEP-31G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
S1C3
Energy calculated at MP2/CEP-31G
| hartrees |
Energy at 0K | -33.902051 |
Energy at 298.15K | |
HF Energy | -33.662349 |
Nuclear repulsion energy | 25.112074 |
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/CEP-31G
Geometric Data calculated at MP2/CEP-31G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S1C2
Energy calculated at MP2/CEP-31G
| hartrees |
Energy at 0K | -33.903359 |
Energy at 298.15K | -33.903716 |
HF Energy | -33.663214 |
Nuclear repulsion energy | 24.968051 |
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/CEP-31G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σg |
4103 |
3965 |
0.00 |
|
|
|
2 |
Σg |
761 |
736 |
0.00 |
|
|
|
3 |
Σu |
4100 |
3962 |
406.21 |
|
|
|
4 |
Σu |
1597 |
1544 |
446.14 |
|
|
|
5 |
Πg |
147 |
142 |
0.00 |
|
|
|
5 |
Πg |
147 |
142 |
0.00 |
|
|
|
6 |
Πu |
401 |
388 |
43.52 |
|
|
|
6 |
Πu |
401 |
388 |
43.52 |
|
|
|
7 |
Πu |
119 |
115 |
590.78 |
|
|
|
7 |
Πu |
119 |
115 |
590.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5948.1 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 5747.7 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/CEP-31G
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
0.000 |
O2 |
0.000 |
0.000 |
1.417 |
O3 |
0.000 |
0.000 |
-1.417 |
H4 |
0.000 |
0.000 |
2.378 |
H5 |
0.000 |
0.000 |
-2.378 |
Atom - Atom Distances (Å)
|
Be1 |
O2 |
O3 |
H4 |
H5 |
Be1 | | 1.4169 | 1.4169 | 2.3780 | 2.3780 |
O2 | 1.4169 | | 2.8338 | 0.9611 | 3.7949 | O3 | 1.4169 | 2.8338 | | 3.7949 | 0.9611 | H4 | 2.3780 | 0.9611 | 3.7949 | | 4.7560 | H5 | 2.3780 | 3.7949 | 0.9611 | 4.7560 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Be1 |
O2 |
H4 |
180.000 |
|
Be1 |
O3 |
H5 |
180.000 |
O2 |
Be1 |
O3 |
180.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability