Jump to
S1C2
Energy calculated at PBEPBE/Def2TZVPP
| hartrees |
Energy at 0K | -166.395542 |
Energy at 298.15K | |
HF Energy | -166.395542 |
Nuclear repulsion energy | 48.640500 |
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/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 |
3901 |
3853 |
40.40 |
|
|
|
2 |
A1 |
726 |
717 |
5.97 |
|
|
|
3 |
A1 |
582 |
575 |
147.45 |
|
|
|
4 |
A1 |
290 |
287 |
8.24 |
|
|
|
5 |
A2 |
212i |
209i |
0.00 |
|
|
|
6 |
B1 |
334 |
330 |
39.17 |
|
|
|
7 |
B2 |
3898 |
3851 |
150.10 |
|
|
|
8 |
B2 |
1494 |
1476 |
360.62 |
|
|
|
9 |
B2 |
480 |
474 |
263.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5745.8 cm
-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 5676.3 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/Def2TZVPP
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-0.015 |
O2 |
0.000 |
1.433 |
0.081 |
O3 |
0.000 |
-1.433 |
0.081 |
H4 |
0.000 |
2.090 |
-0.619 |
H5 |
0.000 |
-2.090 |
-0.619 |
Atom - Atom Distances (Å)
|
Be1 |
O2 |
O3 |
H4 |
H5 |
Be1 | | 1.4366 | 1.4366 | 2.1758 | 2.1758 |
O2 | 1.4366 | | 2.8668 | 0.9596 | 3.5925 | O3 | 1.4366 | 2.8668 | | 3.5925 | 0.9596 | H4 | 2.1758 | 0.9596 | 3.5925 | | 4.1805 | H5 | 2.1758 | 3.5925 | 0.9596 | 4.1805 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Be1 |
O2 |
H4 |
129.379 |
|
Be1 |
O3 |
H5 |
129.379 |
O2 |
Be1 |
O3 |
172.366 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Be |
0.222 |
|
|
|
2 |
O |
-0.270 |
|
|
|
3 |
O |
-0.270 |
|
|
|
4 |
H |
0.159 |
|
|
|
5 |
H |
0.159 |
|
|
|
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 |
-2.334 |
2.334 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.135 |
0.000 |
0.000 |
y |
0.000 |
-14.617 |
0.000 |
z |
0.000 |
0.000 |
-14.869 |
|
Traceless |
| x | y | z |
x |
-2.392 |
0.000 |
0.000 |
y |
0.000 |
1.385 |
0.000 |
z |
0.000 |
0.000 |
1.007 |
|
Polar |
3z2-r2 | 2.014 |
x2-y2 | -2.518 |
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 |
2.801 |
0.000 |
0.000 |
y |
0.000 |
4.258 |
0.000 |
z |
0.000 |
0.000 |
2.917 |
<r2> (average value of r
2) Å
2
<r2> |
52.190 |
(<r2>)1/2 |
7.224 |
Jump to
S1C1
Energy calculated at PBEPBE/Def2TZVPP
| hartrees |
Energy at 0K | -166.396324 |
Energy at 298.15K | -166.397778 |
HF Energy | -166.396324 |
Nuclear repulsion energy | 48.617278 |
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/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 |
3883 |
3836 |
20.13 |
|
|
|
2 |
A |
721 |
712 |
2.22 |
|
|
|
3 |
A |
576 |
569 |
75.02 |
|
|
|
4 |
A |
304 |
300 |
25.32 |
|
|
|
5 |
A |
212 |
210 |
114.71 |
|
|
|
6 |
B |
3881 |
3834 |
154.19 |
|
|
|
7 |
B |
1494 |
1476 |
350.47 |
|
|
|
8 |
B |
571 |
564 |
310.35 |
|
|
|
9 |
B |
300 |
297 |
61.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5970.5 cm
-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 5898.3 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/Def2TZVPP
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
0.005 |
O2 |
0.000 |
1.437 |
-0.057 |
O3 |
0.000 |
-1.437 |
-0.057 |
H4 |
0.557 |
2.039 |
0.443 |
H5 |
-0.557 |
-2.039 |
0.443 |
Atom - Atom Distances (Å)
|
Be1 |
O2 |
O3 |
H4 |
H5 |
Be1 | | 1.4381 | 1.4381 | 2.1588 | 2.1588 |
O2 | 1.4381 | | 2.8735 | 0.9607 | 3.5555 | O3 | 1.4381 | 2.8735 | | 3.5555 | 0.9607 | H4 | 2.1588 | 0.9607 | 3.5555 | | 4.2278 | H5 | 2.1588 | 3.5555 | 0.9607 | 4.2278 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Be1 |
O2 |
H4 |
127.163 |
|
Be1 |
O3 |
H5 |
127.163 |
O2 |
Be1 |
O3 |
175.066 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Be |
0.233 |
|
|
|
2 |
O |
-0.278 |
|
|
|
3 |
O |
-0.278 |
|
|
|
4 |
H |
0.161 |
|
|
|
5 |
H |
0.161 |
|
|
|
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 |
1.653 |
1.653 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.466 |
4.317 |
0.000 |
y |
4.317 |
-15.525 |
0.000 |
z |
0.000 |
0.000 |
-15.994 |
|
Traceless |
| x | y | z |
x |
0.294 |
4.317 |
0.000 |
y |
4.317 |
0.205 |
0.000 |
z |
0.000 |
0.000 |
-0.499 |
|
Polar |
3z2-r2 | -0.997 |
x2-y2 | 0.060 |
xy | 4.317 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.870 |
0.108 |
0.000 |
y |
0.108 |
4.248 |
0.000 |
z |
0.000 |
0.000 |
2.866 |
<r2> (average value of r
2) Å
2
<r2> |
52.190 |
(<r2>)1/2 |
7.224 |