Jump to
S1C2
Energy calculated at CCSD/cc-pVTZ
| hartrees |
Energy at 0K | -166.260884 |
Energy at 298.15K | |
HF Energy | -165.720299 |
Nuclear repulsion energy | 48.927370 |
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/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 |
4044 |
3806 |
51.94 |
|
|
|
2 |
A1 |
752 |
708 |
9.58 |
|
|
|
3 |
A1 |
602 |
567 |
154.09 |
|
|
|
4 |
A1 |
302 |
285 |
16.96 |
|
|
|
5 |
A2 |
213i |
200i |
0.00 |
|
|
|
6 |
B1 |
346 |
326 |
74.89 |
|
|
|
7 |
B2 |
4041 |
3804 |
145.80 |
|
|
|
8 |
B2 |
1549 |
1458 |
362.74 |
|
|
|
9 |
B2 |
493 |
464 |
288.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5958.4 cm
-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 5608.0 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/cc-pVTZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
0.006 |
O2 |
0.000 |
1.428 |
0.078 |
O3 |
0.000 |
-1.428 |
0.078 |
H4 |
0.000 |
2.057 |
-0.634 |
H5 |
0.000 |
-2.057 |
-0.634 |
Atom - Atom Distances (Å)
|
Be1 |
O2 |
O3 |
H4 |
H5 |
Be1 | | 1.4301 | 1.4301 | 2.1545 | 2.1545 |
O2 | 1.4301 | | 2.8566 | 0.9497 | 3.5575 | O3 | 1.4301 | 2.8566 | | 3.5575 | 0.9497 | H4 | 2.1545 | 0.9497 | 3.5575 | | 4.1146 | H5 | 2.1545 | 3.5575 | 0.9497 | 4.1146 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Be1 |
O2 |
H4 |
128.608 |
|
Be1 |
O3 |
H5 |
128.608 |
O2 |
Be1 |
O3 |
174.254 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCSD/cc-pVTZ
| hartrees |
Energy at 0K | -166.261643 |
Energy at 298.15K | -166.263178 |
HF Energy | -165.720814 |
Nuclear repulsion energy | 48.909388 |
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/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 |
4028 |
3791 |
28.86 |
|
|
|
2 |
A |
747 |
703 |
4.01 |
|
|
|
3 |
A |
597 |
562 |
89.74 |
|
|
|
4 |
A |
314 |
296 |
37.28 |
|
|
|
5 |
A |
223 |
210 |
112.63 |
|
|
|
6 |
B |
4026 |
3789 |
156.55 |
|
|
|
7 |
B |
1549 |
1458 |
355.71 |
|
|
|
8 |
B |
582 |
548 |
334.64 |
|
|
|
9 |
B |
310 |
292 |
84.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6187.9 cm
-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 5824.0 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/cc-pVTZ
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-0.015 |
O2 |
0.000 |
1.431 |
-0.056 |
O3 |
0.000 |
-1.431 |
-0.056 |
H4 |
0.530 |
2.011 |
0.479 |
H5 |
-0.530 |
-2.011 |
0.479 |
Atom - Atom Distances (Å)
|
Be1 |
O2 |
O3 |
H4 |
H5 |
Be1 | | 1.4315 | 1.4315 | 2.1375 | 2.1375 |
O2 | 1.4315 | | 2.8618 | 0.9507 | 3.5233 | O3 | 1.4315 | 2.8618 | | 3.5233 | 0.9507 | H4 | 2.1375 | 0.9507 | 3.5233 | | 4.1592 | H5 | 2.1375 | 3.5233 | 0.9507 | 4.1592 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Be1 |
O2 |
H4 |
126.415 |
|
Be1 |
O3 |
H5 |
126.415 |
O2 |
Be1 |
O3 |
176.718 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability