Jump to
S1C2
Energy calculated at B1B95/6-31G*
| hartrees |
Energy at 0K | -90.524562 |
Energy at 298.15K | -90.524320 |
HF Energy | -90.524562 |
Nuclear repulsion energy | 17.441346 |
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 B1B95/6-31G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.051 |
-0.379 |
0.000 |
Be2 |
0.051 |
1.027 |
0.000 |
H3 |
-0.607 |
-1.072 |
0.000 |
Atom - Atom Distances (Å)
|
O1 |
Be2 |
H3 |
O1 | | 1.4060 | 0.9545 |
Be2 | 1.4060 | | 2.1988 | H3 | 0.9545 | 2.1988 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Be2 |
O1 |
H3 |
136.489 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.536 |
|
|
|
2 |
Be |
0.121 |
|
|
|
3 |
H |
0.415 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.185 |
-0.735 |
0.000 |
1.395 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.427 |
1.618 |
0.000 |
y |
1.618 |
-11.604 |
0.000 |
z |
0.000 |
0.000 |
-11.536 |
|
Traceless |
| x | y | z |
x |
1.142 |
1.618 |
0.000 |
y |
1.618 |
-0.622 |
0.000 |
z |
0.000 |
0.000 |
-0.520 |
|
Polar |
3z2-r2 | -1.041 |
x2-y2 | 1.176 |
xy | 1.618 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.840 |
0.156 |
0.000 |
y |
0.156 |
3.350 |
0.000 |
z |
0.000 |
0.000 |
3.553 |
<r2> (average value of r
2) Å
2
<r2> |
13.903 |
(<r2>)1/2 |
3.729 |
Jump to
S1C1
Energy calculated at B1B95/6-31G*
| hartrees |
Energy at 0K | -90.524124 |
Energy at 298.15K | |
HF Energy | -90.524124 |
Nuclear repulsion energy | 17.629383 |
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 B1B95/6-31G*
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 |
4111 |
3903 |
189.23 |
|
|
|
2 |
Σ |
1353 |
1285 |
128.17 |
|
|
|
3 |
Π |
121i |
115i |
164.43 |
|
|
|
3 |
Π |
122i |
116i |
164.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2610.7 cm
-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 2478.4 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 B1B95/6-31G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
0.353 |
Be2 |
0.000 |
0.000 |
-1.030 |
H3 |
0.000 |
0.000 |
1.299 |
Atom - Atom Distances (Å)
|
O1 |
Be2 |
H3 |
O1 | | 1.3825 | 0.9467 |
Be2 | 1.3825 | | 2.3292 | H3 | 0.9467 | 2.3292 | |
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 B1B95/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.493 |
|
|
|
2 |
Be |
0.080 |
|
|
|
3 |
H |
0.413 |
|
|
|
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 |
1.483 |
1.483 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.471 |
0.000 |
0.000 |
y |
0.000 |
-11.471 |
0.000 |
z |
0.000 |
0.000 |
-10.185 |
|
Traceless |
| x | y | z |
x |
-0.643 |
0.000 |
0.000 |
y |
0.000 |
-0.643 |
0.000 |
z |
0.000 |
0.000 |
1.286 |
|
Polar |
3z2-r2 | 2.573 |
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 |
3.547 |
0.000 |
0.000 |
y |
0.000 |
3.549 |
0.000 |
z |
0.000 |
0.000 |
3.418 |
<r2> (average value of r
2) Å
2
<r2> |
13.822 |
(<r2>)1/2 |
3.718 |