Jump to
S1C2
Energy calculated at CCSD(T)=FULL/6-311+G(3df,2p)
| hartrees |
Energy at 0K | -166.345666 |
Energy at 298.15K | |
HF Energy | -165.720007 |
Nuclear repulsion energy | 49.136247 |
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(T)=FULL/6-311+G(3df,2p)
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 |
4060 |
4060 |
|
|
|
|
2 |
A1 |
753 |
753 |
|
|
|
|
3 |
A1 |
476 |
476 |
|
|
|
|
4 |
A1 |
281 |
281 |
|
|
|
|
5 |
A2 |
186i |
186i |
|
|
|
|
6 |
B1 |
326 |
326 |
|
|
|
|
7 |
B2 |
4059 |
4059 |
|
|
|
|
8 |
B2 |
1538 |
1538 |
|
|
|
|
9 |
B2 |
371 |
371 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5838.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5838.9 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 CCSD(T)=FULL/6-311+G(3df,2p)
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-0.026 |
O2 |
0.000 |
1.416 |
0.074 |
O3 |
0.000 |
-1.416 |
0.074 |
H4 |
0.000 |
2.137 |
-0.542 |
H5 |
0.000 |
-2.137 |
-0.542 |
Atom - Atom Distances (Å)
|
Be1 |
O2 |
O3 |
H4 |
H5 |
Be1 | | 1.4197 | 1.4197 | 2.1987 | 2.1987 |
O2 | 1.4197 | | 2.8324 | 0.9484 | 3.6066 | O3 | 1.4197 | 2.8324 | | 3.6066 | 0.9484 | H4 | 2.1987 | 0.9484 | 3.6066 | | 4.2747 | H5 | 2.1987 | 3.6066 | 0.9484 | 4.2747 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Be1 |
O2 |
H4 |
135.456 |
|
Be1 |
O3 |
H5 |
135.456 |
O2 |
Be1 |
O3 |
171.917 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCSD(T)=FULL/6-311+G(3df,2p)
| hartrees |
Energy at 0K | -166.346205 |
Energy at 298.15K | -166.347408 |
HF Energy | -165.720632 |
Nuclear repulsion energy | 49.091987 |
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(T)=FULL/6-311+G(3df,2p)
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 |
4045 |
4045 |
|
|
|
|
2 |
A |
747 |
747 |
|
|
|
|
3 |
A |
462 |
462 |
|
|
|
|
4 |
A |
294 |
294 |
|
|
|
|
5 |
A |
173 |
173 |
|
|
|
|
6 |
B |
4043 |
4043 |
|
|
|
|
7 |
B |
1534 |
1534 |
|
|
|
|
8 |
B |
453 |
453 |
|
|
|
|
9 |
B |
280 |
280 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6014.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6014.6 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(T)=FULL/6-311+G(3df,2p)
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
0.013 |
O2 |
0.000 |
1.420 |
-0.052 |
O3 |
0.000 |
-1.420 |
-0.052 |
H4 |
0.517 |
2.086 |
0.386 |
H5 |
-0.517 |
-2.086 |
0.386 |
Atom - Atom Distances (Å)
|
Be1 |
O2 |
O3 |
H4 |
H5 |
Be1 | | 1.4220 | 1.4220 | 2.1810 | 2.1810 |
O2 | 1.4220 | | 2.8410 | 0.9494 | 3.5711 | O3 | 1.4220 | 2.8410 | | 3.5711 | 0.9494 | H4 | 2.1810 | 0.9494 | 3.5711 | | 4.2978 | H5 | 2.1810 | 3.5711 | 0.9494 | 4.2978 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Be1 |
O2 |
H4 |
132.776 |
|
Be1 |
O3 |
H5 |
132.776 |
O2 |
Be1 |
O3 |
174.792 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability