Jump to
S1C2
Energy calculated at HSEh1PBE/aug-cc-pVDZ
| hartrees |
Energy at 0K | -90.483078 |
Energy at 298.15K | -90.482936 |
HF Energy | -90.483078 |
Nuclear repulsion energy | 17.308843 |
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 HSEh1PBE/aug-cc-pVDZ
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' |
4021 |
3869 |
121.31 |
104.18 |
0.18 |
0.31 |
2 |
A' |
1222 |
1176 |
119.45 |
4.99 |
0.39 |
0.56 |
3 |
A' |
396 |
381 |
165.28 |
5.80 |
0.68 |
0.81 |
Unscaled Zero Point Vibrational Energy (zpe) 2819.4 cm
-1
Scaled (by 0.9622) Zero Point Vibrational Energy (zpe) 2712.8 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 HSEh1PBE/aug-cc-pVDZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.051 |
-0.385 |
0.000 |
Be2 |
0.051 |
1.037 |
0.000 |
H3 |
-0.616 |
-1.066 |
0.000 |
Atom - Atom Distances (Å)
|
O1 |
Be2 |
H3 |
O1 | | 1.4218 | 0.9536 |
Be2 | 1.4218 | | 2.2062 | H3 | 0.9536 | 2.2062 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Be2 |
O1 |
H3 |
135.575 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
0.017 |
|
|
|
2 |
Be |
-0.113 |
|
|
|
3 |
H |
0.096 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.065 |
-0.398 |
0.000 |
1.136 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.084 |
1.608 |
0.000 |
y |
1.608 |
-12.431 |
0.000 |
z |
0.000 |
0.000 |
-12.231 |
|
Traceless |
| x | y | z |
x |
1.247 |
1.608 |
0.000 |
y |
1.608 |
-0.774 |
0.000 |
z |
0.000 |
0.000 |
-0.473 |
|
Polar |
3z2-r2 | -0.947 |
x2-y2 | 1.347 |
xy | 1.608 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.350 |
0.076 |
0.000 |
y |
0.076 |
4.514 |
0.000 |
z |
0.000 |
0.000 |
5.083 |
<r2> (average value of r
2) Å
2
<r2> |
14.475 |
(<r2>)1/2 |
3.805 |
Jump to
S1C1
Energy calculated at HSEh1PBE/aug-cc-pVDZ
| hartrees |
Energy at 0K | -90.481726 |
Energy at 298.15K | |
HF Energy | -90.481726 |
Nuclear repulsion energy | 17.492047 |
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 HSEh1PBE/aug-cc-pVDZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σ |
4121 |
3965 |
197.27 |
|
|
|
2 |
Σ |
1283 |
1235 |
165.95 |
|
|
|
3 |
Π |
314i |
302i |
139.70 |
|
|
|
3 |
Π |
314i |
302i |
139.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2388.5 cm
-1
Scaled (by 0.9622) Zero Point Vibrational Energy (zpe) 2298.2 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 HSEh1PBE/aug-cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
0.357 |
Be2 |
0.000 |
0.000 |
-1.040 |
H3 |
0.000 |
0.000 |
1.304 |
Atom - Atom Distances (Å)
|
O1 |
Be2 |
H3 |
O1 | | 1.3973 | 0.9469 |
Be2 | 1.3973 | | 2.3443 | H3 | 0.9469 | 2.3443 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Be2 |
O1 |
H3 |
180.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
0.151 |
|
|
|
2 |
Be |
-0.218 |
|
|
|
3 |
H |
0.066 |
|
|
|
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 |
1.123 |
1.123 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.176 |
0.000 |
0.000 |
y |
0.000 |
-12.176 |
0.000 |
z |
0.000 |
0.000 |
-11.022 |
|
Traceless |
| x | y | z |
x |
-0.577 |
0.000 |
0.000 |
y |
0.000 |
-0.577 |
0.000 |
z |
0.000 |
0.000 |
1.154 |
|
Polar |
3z2-r2 | 2.308 |
x2-y2 | 0.000 |
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 |
5.083 |
0.000 |
0.000 |
y |
0.000 |
5.084 |
0.000 |
z |
0.000 |
0.000 |
4.639 |
<r2> (average value of r
2) Å
2
<r2> |
14.414 |
(<r2>)1/2 |
3.797 |