Jump to
S1C2
Energy calculated at CCSD=FULL/6-31G(2df,p)
| hartrees |
Energy at 0K | -166.201792 |
Energy at 298.15K | |
HF Energy | -165.666699 |
Nuclear repulsion energy | 49.561377 |
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=FULL/6-31G(2df,p)
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 |
4092 |
3853 |
63.93 |
|
|
|
2 |
A1 |
791 |
745 |
10.15 |
|
|
|
3 |
A1 |
582 |
548 |
165.86 |
|
|
|
4 |
A1 |
353 |
332 |
0.34 |
|
|
|
5 |
A2 |
233i |
220i |
0.00 |
|
|
|
6 |
B1 |
442 |
416 |
85.72 |
|
|
|
7 |
B2 |
4089 |
3850 |
168.38 |
|
|
|
8 |
B2 |
1624 |
1529 |
344.42 |
|
|
|
9 |
B2 |
432 |
407 |
304.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6085.0 cm
-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 5729.6 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=FULL/6-31G(2df,p)
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
0.029 |
O2 |
0.000 |
1.406 |
0.071 |
O3 |
0.000 |
-1.406 |
0.071 |
H4 |
0.000 |
2.043 |
-0.629 |
H5 |
0.000 |
-2.043 |
-0.629 |
Atom - Atom Distances (Å)
|
Be1 |
O2 |
O3 |
H4 |
H5 |
Be1 | | 1.4069 | 1.4069 | 2.1469 | 2.1469 |
O2 | 1.4069 | | 2.8124 | 0.9471 | 3.5201 | O3 | 1.4069 | 2.8124 | | 3.5201 | 0.9471 | H4 | 2.1469 | 0.9471 | 3.5201 | | 4.0868 | H5 | 2.1469 | 3.5201 | 0.9471 | 4.0868 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Be1 |
O2 |
H4 |
130.564 |
|
Be1 |
O3 |
H5 |
130.564 |
O2 |
Be1 |
O3 |
176.564 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCSD=FULL/6-31G(2df,p)
| hartrees |
Energy at 0K | -166.202774 |
Energy at 298.15K | -166.204448 |
HF Energy | -165.667415 |
Nuclear repulsion energy | 49.522982 |
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=FULL/6-31G(2df,p)
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 |
4072 |
3834 |
30.55 |
|
|
|
2 |
A |
784 |
739 |
3.31 |
|
|
|
3 |
A |
574 |
541 |
98.62 |
|
|
|
4 |
A |
388 |
365 |
27.60 |
|
|
|
5 |
A |
223 |
210 |
122.71 |
|
|
|
6 |
B |
4070 |
3833 |
184.36 |
|
|
|
7 |
B |
1621 |
1526 |
335.80 |
|
|
|
8 |
B |
573 |
539 |
324.30 |
|
|
|
9 |
B |
377 |
355 |
113.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6341.2 cm
-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 5970.9 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=FULL/6-31G(2df,p)
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-0.025 |
O2 |
0.000 |
1.409 |
-0.049 |
O3 |
0.000 |
-1.409 |
-0.049 |
H4 |
0.552 |
2.002 |
0.444 |
H5 |
-0.552 |
-2.002 |
0.444 |
Atom - Atom Distances (Å)
|
Be1 |
O2 |
O3 |
H4 |
H5 |
Be1 | | 1.4091 | 1.4091 | 2.1289 | 2.1289 |
O2 | 1.4091 | | 2.8178 | 0.9484 | 3.4901 | O3 | 1.4091 | 2.8178 | | 3.4901 | 0.9484 | H4 | 2.1289 | 0.9484 | 3.4901 | | 4.1531 | H5 | 2.1289 | 3.4901 | 0.9484 | 4.1531 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Be1 |
O2 |
H4 |
128.048 |
|
Be1 |
O3 |
H5 |
128.048 |
O2 |
Be1 |
O3 |
178.074 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability