Jump to
S1C2
Energy calculated at CCSD(T)=FULL/cc-pVTZ
| hartrees |
Energy at 0K | -166.318739 |
Energy at 298.15K | |
HF Energy | -165.720339 |
Nuclear repulsion energy | 49.024983 |
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/cc-pVTZ
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 |
4029 |
3859 |
|
|
|
|
2 |
A1 |
754 |
723 |
|
|
|
|
3 |
A1 |
572 |
548 |
|
|
|
|
4 |
A1 |
317 |
303 |
|
|
|
|
5 |
A2 |
209i |
200i |
|
|
|
|
6 |
B1 |
374 |
358 |
|
|
|
|
7 |
B2 |
4026 |
3857 |
|
|
|
|
8 |
B2 |
1554 |
1488 |
|
|
|
|
9 |
B2 |
450 |
431 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5932.8 cm
-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 5683.6 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 CCSD(T)=FULL/cc-pVTZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-0.000 |
O2 |
0.000 |
1.424 |
0.079 |
O3 |
0.000 |
-1.424 |
0.079 |
H4 |
0.000 |
2.059 |
-0.628 |
H5 |
0.000 |
-2.059 |
-0.628 |
Atom - Atom Distances (Å)
|
Be1 |
O2 |
O3 |
H4 |
H5 |
Be1 | | 1.4263 | 1.4263 | 2.1525 | 2.1525 |
O2 | 1.4263 | | 2.8483 | 0.9500 | 3.5540 | O3 | 1.4263 | 2.8483 | | 3.5540 | 0.9500 | H4 | 2.1525 | 0.9500 | 3.5540 | | 4.1178 | H5 | 2.1525 | 3.5540 | 0.9500 | 4.1178 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Be1 |
O2 |
H4 |
128.750 |
|
Be1 |
O3 |
H5 |
128.750 |
O2 |
Be1 |
O3 |
173.650 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCSD(T)=FULL/cc-pVTZ
| hartrees |
Energy at 0K | -166.319451 |
Energy at 298.15K | -166.320985 |
HF Energy | -165.720798 |
Nuclear repulsion energy | 48.991549 |
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/cc-pVTZ
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 |
4009 |
3840 |
|
|
|
|
2 |
A |
748 |
717 |
|
|
|
|
3 |
A |
576 |
552 |
|
|
|
|
4 |
A |
329 |
315 |
|
|
|
|
5 |
A |
221 |
211 |
|
|
|
|
6 |
B |
4007 |
3839 |
|
|
|
|
7 |
B |
1552 |
1486 |
|
|
|
|
8 |
B |
557 |
534 |
|
|
|
|
9 |
B |
322 |
309 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6160.2 cm
-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 5901.5 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 CCSD(T)=FULL/cc-pVTZ
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-0.009 |
O2 |
0.000 |
1.428 |
-0.059 |
O3 |
0.000 |
-1.428 |
-0.059 |
H4 |
0.520 |
2.007 |
0.488 |
H5 |
-0.520 |
-2.007 |
0.488 |
Atom - Atom Distances (Å)
|
Be1 |
O2 |
O3 |
H4 |
H5 |
Be1 | | 1.4284 | 1.4284 | 2.1322 | 2.1322 |
O2 | 1.4284 | | 2.8551 | 0.9514 | 3.5167 | O3 | 1.4284 | 2.8551 | | 3.5167 | 0.9514 | H4 | 2.1322 | 0.9514 | 3.5167 | | 4.1472 | H5 | 2.1322 | 3.5167 | 0.9514 | 4.1472 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Be1 |
O2 |
H4 |
126.086 |
|
Be1 |
O3 |
H5 |
126.086 |
O2 |
Be1 |
O3 |
176.026 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability