Jump to
S1C2
Energy calculated at CCSD(T)=FULL/Def2TZVPP
| hartrees |
Energy at 0K | -166.345435 |
Energy at 298.15K | |
HF Energy | -165.722532 |
Nuclear repulsion energy | 48.841068 |
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 |
A1 |
4018 |
4018 |
|
|
|
|
2 |
A1 |
739 |
739 |
|
|
|
|
3 |
A1 |
608 |
608 |
|
|
|
|
4 |
A1 |
295 |
295 |
|
|
|
|
5 |
A2 |
215i |
215i |
|
|
|
|
6 |
B1 |
344 |
344 |
|
|
|
|
7 |
B2 |
4016 |
4016 |
|
|
|
|
8 |
B2 |
1523 |
1523 |
|
|
|
|
9 |
B2 |
495 |
495 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5911.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5911.0 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 C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-0.013 |
O2 |
0.000 |
1.430 |
0.081 |
O3 |
0.000 |
-1.430 |
0.081 |
H4 |
0.000 |
2.068 |
-0.623 |
H5 |
0.000 |
-2.068 |
-0.623 |
Atom - Atom Distances (Å)
|
Be1 |
O2 |
O3 |
H4 |
H5 |
Be1 | | 1.4335 | 1.4335 | 2.1562 | 2.1562 |
O2 | 1.4335 | | 2.8608 | 0.9498 | 3.5688 | O3 | 1.4335 | 2.8608 | | 3.5688 | 0.9498 | H4 | 2.1562 | 0.9498 | 3.5688 | | 4.1367 | H5 | 2.1562 | 3.5688 | 0.9498 | 4.1367 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Be1 |
O2 |
H4 |
128.408 |
|
Be1 |
O3 |
H5 |
128.408 |
O2 |
Be1 |
O3 |
172.426 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCSD(T)=FULL/Def2TZVPP
| hartrees |
Energy at 0K | -166.346266 |
Energy at 298.15K | -166.347735 |
HF Energy | -165.723207 |
Nuclear repulsion energy | 48.816267 |
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 |
4001 |
4001 |
|
|
|
|
2 |
A |
733 |
733 |
|
|
|
|
3 |
A |
597 |
597 |
|
|
|
|
4 |
A |
310 |
310 |
|
|
|
|
5 |
A |
194 |
194 |
|
|
|
|
6 |
B |
4000 |
4000 |
|
|
|
|
7 |
B |
1522 |
1522 |
|
|
|
|
8 |
B |
589 |
589 |
|
|
|
|
9 |
B |
303 |
303 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6124.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6124.4 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) |
Be1 |
0.000 |
0.000 |
0.004 |
O2 |
0.000 |
1.434 |
-0.056 |
O3 |
0.000 |
-1.434 |
-0.056 |
H4 |
0.566 |
2.017 |
0.438 |
H5 |
-0.566 |
-2.017 |
0.438 |
Atom - Atom Distances (Å)
|
Be1 |
O2 |
O3 |
H4 |
H5 |
Be1 | | 1.4351 | 1.4351 | 2.1393 | 2.1393 |
O2 | 1.4351 | | 2.8676 | 0.9510 | 3.5315 | O3 | 1.4351 | 2.8676 | | 3.5315 | 0.9510 | H4 | 2.1393 | 0.9510 | 3.5315 | | 4.1897 | H5 | 2.1393 | 3.5315 | 0.9510 | 4.1897 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Be1 |
O2 |
H4 |
126.224 |
|
Be1 |
O3 |
H5 |
126.224 |
O2 |
Be1 |
O3 |
175.226 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability