Jump to
S1C2
Energy calculated at CCSD/6-311G**
| hartrees |
Energy at 0K | -166.155850 |
Energy at 298.15K | |
HF Energy | -165.698206 |
Nuclear repulsion energy | 48.948380 |
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 CCSD/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 |
A1 |
4051 |
4051 |
55.06 |
|
|
|
2 |
A1 |
754 |
754 |
12.93 |
|
|
|
3 |
A1 |
658 |
658 |
119.26 |
|
|
|
4 |
A1 |
332 |
332 |
19.20 |
|
|
|
5 |
A2 |
231i |
231i |
0.00 |
|
|
|
6 |
B1 |
386 |
386 |
94.07 |
|
|
|
7 |
B2 |
4048 |
4048 |
112.66 |
|
|
|
8 |
B2 |
1550 |
1550 |
338.83 |
|
|
|
9 |
B2 |
516 |
516 |
318.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6031.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6031.1 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 CCSD/6-311G**
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
0.030 |
O2 |
0.000 |
1.430 |
0.078 |
O3 |
0.000 |
-1.430 |
0.078 |
H4 |
0.000 |
1.997 |
-0.686 |
H5 |
0.000 |
-1.997 |
-0.686 |
Atom - Atom Distances (Å)
|
Be1 |
O2 |
O3 |
H4 |
H5 |
Be1 | | 1.4309 | 1.4309 | 2.1219 | 2.1219 |
O2 | 1.4309 | | 2.8602 | 0.9514 | 3.5116 | O3 | 1.4309 | 2.8602 | | 3.5116 | 0.9514 | H4 | 2.1219 | 0.9514 | 3.5116 | | 3.9949 | H5 | 2.1219 | 3.5116 | 0.9514 | 3.9949 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Be1 |
O2 |
H4 |
124.703 |
|
Be1 |
O3 |
H5 |
124.703 |
O2 |
Be1 |
O3 |
176.188 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCSD/6-311G**
| hartrees |
Energy at 0K | -166.156787 |
Energy at 298.15K | -166.158479 |
HF Energy | -165.698657 |
Nuclear repulsion energy | 48.942951 |
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 CCSD/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 |
4032 |
4032 |
33.09 |
|
|
|
2 |
A |
748 |
748 |
4.40 |
|
|
|
3 |
A |
647 |
647 |
76.02 |
|
|
|
4 |
A |
343 |
343 |
41.05 |
|
|
|
5 |
A |
258 |
258 |
111.79 |
|
|
|
6 |
B |
4030 |
4030 |
123.14 |
|
|
|
7 |
B |
1550 |
1550 |
333.15 |
|
|
|
8 |
B |
618 |
618 |
327.16 |
|
|
|
9 |
B |
338 |
338 |
107.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6281.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6281.2 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 CCSD/6-311G**
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-0.037 |
O2 |
0.000 |
1.432 |
-0.058 |
O3 |
0.000 |
-1.432 |
-0.058 |
H4 |
0.534 |
1.951 |
0.536 |
H5 |
-0.534 |
-1.951 |
0.536 |
Atom - Atom Distances (Å)
|
Be1 |
O2 |
O3 |
H4 |
H5 |
Be1 | | 1.4321 | 1.4321 | 2.1027 | 2.1027 |
O2 | 1.4321 | | 2.8639 | 0.9525 | 3.4762 | O3 | 1.4321 | 2.8639 | | 3.4762 | 0.9525 | H4 | 2.1027 | 0.9525 | 3.4762 | | 4.0465 | H5 | 2.1027 | 3.4762 | 0.9525 | 4.0465 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Be1 |
O2 |
H4 |
122.433 |
|
Be1 |
O3 |
H5 |
122.433 |
O2 |
Be1 |
O3 |
178.357 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability