Jump to
S1C2
Energy calculated at M06-2X/6-311G**
| hartrees |
Energy at 0K | -90.562502 |
Energy at 298.15K | -90.562109 |
HF Energy | -90.562502 |
Nuclear repulsion energy | 17.593491 |
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 M06-2X/6-311G**
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' |
4093 |
4093 |
188.34 |
96.18 |
0.26 |
0.41 |
2 |
A' |
1308 |
1308 |
110.54 |
4.72 |
0.64 |
0.78 |
3 |
A' |
189 |
189 |
195.25 |
7.96 |
0.65 |
0.79 |
Unscaled Zero Point Vibrational Energy (zpe) 2794.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2794.9 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 M06-2X/6-311G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.037 |
-0.364 |
0.000 |
Be2 |
0.037 |
1.024 |
0.000 |
H3 |
-0.442 |
-1.184 |
0.000 |
Atom - Atom Distances (Å)
|
O1 |
Be2 |
H3 |
O1 | | 1.3883 | 0.9493 |
Be2 | 1.3883 | | 2.2594 | H3 | 0.9493 | 2.2594 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Be2 |
O1 |
H3 |
149.727 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.558 |
|
|
|
2 |
Be |
0.266 |
|
|
|
3 |
H |
0.292 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.922 |
-0.971 |
0.000 |
1.339 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.450 |
1.362 |
0.000 |
y |
1.362 |
-11.382 |
0.000 |
z |
0.000 |
0.000 |
-12.038 |
|
Traceless |
| x | y | z |
x |
0.259 |
1.362 |
0.000 |
y |
1.362 |
0.363 |
0.000 |
z |
0.000 |
0.000 |
-0.622 |
|
Polar |
3z2-r2 | -1.244 |
x2-y2 | -0.069 |
xy | 1.362 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.335 |
0.145 |
0.000 |
y |
0.145 |
3.901 |
0.000 |
z |
0.000 |
0.000 |
4.188 |
<r2> (average value of r
2) Å
2
<r2> |
14.130 |
(<r2>)1/2 |
3.759 |
Jump to
S1C1
Energy calculated at M06-2X/6-311G**
| hartrees |
Energy at 0K | -90.562301 |
Energy at 298.15K | -90.561391 |
HF Energy | -90.562301 |
Nuclear repulsion energy | 17.685768 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at M06-2X/6-311G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
0.351 |
Be2 |
0.000 |
0.000 |
-1.026 |
H3 |
0.000 |
0.000 |
1.297 |
Atom - Atom Distances (Å)
|
O1 |
Be2 |
H3 |
O1 | | 1.3765 | 0.9465 |
Be2 | 1.3765 | | 2.3230 | H3 | 0.9465 | 2.3230 | |
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 M06-2X/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.571 |
|
|
|
2 |
Be |
0.284 |
|
|
|
3 |
H |
0.287 |
|
|
|
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 |
1.356 |
1.356 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.019 |
0.000 |
0.000 |
y |
0.000 |
-12.019 |
0.000 |
z |
0.000 |
0.000 |
-10.663 |
|
Traceless |
| x | y | z |
x |
-0.678 |
0.000 |
0.000 |
y |
0.000 |
-0.678 |
0.000 |
z |
0.000 |
0.000 |
1.356 |
|
Polar |
3z2-r2 | 2.711 |
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 |
4.130 |
-0.001 |
0.000 |
y |
-0.001 |
4.123 |
0.000 |
z |
0.000 |
0.000 |
3.919 |
<r2> (average value of r
2) Å
2
<r2> |
14.100 |
(<r2>)1/2 |
3.755 |