Jump to
S1C2
Energy calculated at PBEPBE/6-31+G**
| hartrees |
Energy at 0K | -166.334905 |
Energy at 298.15K | |
HF Energy | -166.334905 |
Nuclear repulsion energy | 48.551305 |
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 PBEPBE/6-31+G**
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 |
3932 |
3887 |
49.13 |
|
|
|
2 |
A1 |
721 |
713 |
3.45 |
|
|
|
3 |
A1 |
514 |
508 |
225.13 |
|
|
|
4 |
A1 |
287 |
284 |
0.36 |
|
|
|
5 |
A2 |
197i |
194i |
0.00 |
|
|
|
6 |
B1 |
368 |
364 |
64.61 |
|
|
|
7 |
B2 |
3930 |
3885 |
183.43 |
|
|
|
8 |
B2 |
1497 |
1480 |
421.91 |
|
|
|
9 |
B2 |
375 |
371 |
261.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5713.1 cm
-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 5647.9 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 PBEPBE/6-31+G**
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-0.005 |
O2 |
0.000 |
1.434 |
0.073 |
O3 |
0.000 |
-1.434 |
0.073 |
H4 |
0.000 |
2.143 |
-0.577 |
H5 |
0.000 |
-2.143 |
-0.577 |
Atom - Atom Distances (Å)
|
Be1 |
O2 |
O3 |
H4 |
H5 |
Be1 | | 1.4362 | 1.4362 | 2.2181 | 2.2181 |
O2 | 1.4362 | | 2.8682 | 0.9619 | 3.6357 | O3 | 1.4362 | 2.8682 | | 3.6357 | 0.9619 | H4 | 2.2181 | 0.9619 | 3.6357 | | 4.2860 | H5 | 2.2181 | 3.6357 | 0.9619 | 4.2860 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Be1 |
O2 |
H4 |
134.357 |
|
Be1 |
O3 |
H5 |
134.357 |
O2 |
Be1 |
O3 |
173.765 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Be |
0.974 |
|
|
|
2 |
O |
-0.852 |
|
|
|
3 |
O |
-0.852 |
|
|
|
4 |
H |
0.365 |
|
|
|
5 |
H |
0.365 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-2.509 |
2.509 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.469 |
0.000 |
0.000 |
y |
0.000 |
-14.408 |
0.000 |
z |
0.000 |
0.000 |
-15.345 |
|
Traceless |
| x | y | z |
x |
-2.593 |
0.000 |
0.000 |
y |
0.000 |
1.999 |
0.000 |
z |
0.000 |
0.000 |
0.594 |
|
Polar |
3z2-r2 | 1.188 |
x2-y2 | -3.061 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.633 |
0.000 |
0.000 |
y |
0.000 |
4.587 |
0.000 |
z |
0.000 |
0.000 |
2.582 |
<r2> (average value of r
2) Å
2
<r2> |
52.675 |
(<r2>)1/2 |
7.258 |
Jump to
S1C1
Energy calculated at PBEPBE/6-31+G**
| hartrees |
Energy at 0K | -166.335607 |
Energy at 298.15K | -166.336959 |
HF Energy | -166.335607 |
Nuclear repulsion energy | 48.510533 |
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 PBEPBE/6-31+G**
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 |
3910 |
3866 |
23.54 |
|
|
|
2 |
A |
716 |
708 |
0.97 |
|
|
|
3 |
A |
504 |
498 |
118.52 |
|
|
|
4 |
A |
315 |
311 |
20.74 |
|
|
|
5 |
A |
198 |
195 |
166.63 |
|
|
|
6 |
B |
3909 |
3865 |
186.57 |
|
|
|
7 |
B |
1492 |
1475 |
409.67 |
|
|
|
8 |
B |
508 |
502 |
329.88 |
|
|
|
9 |
B |
305 |
302 |
98.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5928.4 cm
-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 5860.8 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 PBEPBE/6-31+G**
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-0.004 |
O2 |
0.000 |
1.438 |
-0.050 |
O3 |
0.000 |
-1.438 |
-0.050 |
H4 |
0.543 |
2.088 |
0.408 |
H5 |
-0.543 |
-2.088 |
0.408 |
Atom - Atom Distances (Å)
|
Be1 |
O2 |
O3 |
H4 |
H5 |
Be1 | | 1.4387 | 1.4387 | 2.1968 | 2.1968 |
O2 | 1.4387 | | 2.8758 | 0.9633 | 3.5972 | O3 | 1.4387 | 2.8758 | | 3.5972 | 0.9633 | H4 | 2.1968 | 0.9633 | 3.5972 | | 4.3158 | H5 | 2.1968 | 3.5972 | 0.9633 | 4.3158 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Be1 |
O2 |
H4 |
131.269 |
|
Be1 |
O3 |
H5 |
131.269 |
O2 |
Be1 |
O3 |
176.303 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Be |
0.959 |
|
|
|
2 |
O |
-0.840 |
|
|
|
3 |
O |
-0.840 |
|
|
|
4 |
H |
0.360 |
|
|
|
5 |
H |
0.360 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
1.730 |
1.730 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.736 |
4.895 |
0.000 |
y |
4.895 |
-15.549 |
0.000 |
z |
0.000 |
0.000 |
-16.421 |
|
Traceless |
| x | y | z |
x |
0.249 |
4.895 |
0.000 |
y |
4.895 |
0.529 |
0.000 |
z |
0.000 |
0.000 |
-0.778 |
|
Polar |
3z2-r2 | -1.556 |
x2-y2 | -0.187 |
xy | 4.895 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.613 |
-0.002 |
0.000 |
y |
-0.002 |
4.594 |
0.000 |
z |
0.000 |
0.000 |
2.632 |
<r2> (average value of r
2) Å
2
<r2> |
52.699 |
(<r2>)1/2 |
7.259 |