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S1C2
S1C3
Energy calculated at MP2=FULL/3-21G
| hartrees |
Energy at 0K | -165.012096 |
Energy at 298.15K | |
HF Energy | -164.743407 |
Nuclear repulsion energy | 48.625530 |
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 MP2=FULL/3-21G
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 |
3829 |
3656 |
25.85 |
|
|
|
2 |
A1 |
820 |
783 |
24.89 |
|
|
|
3 |
A1 |
489 |
467 |
251.99 |
|
|
|
4 |
A1 |
263 |
251 |
4.71 |
|
|
|
5 |
A2 |
177i |
169i |
0.00 |
|
|
|
6 |
B1 |
296 |
283 |
124.00 |
|
|
|
7 |
B2 |
3827 |
3654 |
187.22 |
|
|
|
8 |
B2 |
1707 |
1630 |
259.32 |
|
|
|
9 |
B2 |
316 |
302 |
385.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5685.2 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 5428.3 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 MP2=FULL/3-21G
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
0.051 |
O2 |
0.000 |
1.428 |
0.057 |
O3 |
0.000 |
-1.428 |
0.057 |
H4 |
0.000 |
2.175 |
-0.561 |
H5 |
0.000 |
-2.175 |
-0.561 |
Atom - Atom Distances (Å)
|
Be1 |
O2 |
O3 |
H4 |
H5 |
Be1 | | 1.4277 | 1.4277 | 2.2592 | 2.2592 |
O2 | 1.4277 | | 2.8553 | 0.9698 | 3.6552 | O3 | 1.4277 | 2.8553 | | 3.6552 | 0.9698 | H4 | 2.2592 | 0.9698 | 3.6552 | | 4.3498 | H5 | 2.2592 | 3.6552 | 0.9698 | 4.3498 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Be1 |
O2 |
H4 |
140.127 |
|
Be1 |
O3 |
H5 |
140.127 |
O2 |
Be1 |
O3 |
179.453 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
S1C3
Energy calculated at MP2=FULL/3-21G
| hartrees |
Energy at 0K | -165.012336 |
Energy at 298.15K | -165.013594 |
HF Energy | -164.743124 |
Nuclear repulsion energy | 48.538941 |
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 MP2=FULL/3-21G
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 |
3802 |
3631 |
19.86 |
|
|
|
2 |
A |
814 |
777 |
19.64 |
|
|
|
3 |
A |
493 |
471 |
210.81 |
|
|
|
4 |
A |
262 |
250 |
23.60 |
|
|
|
5 |
A |
232 |
221 |
55.88 |
|
|
|
6 |
B |
3801 |
3629 |
166.15 |
|
|
|
7 |
B |
1698 |
1621 |
252.19 |
|
|
|
8 |
B |
432 |
412 |
449.24 |
|
|
|
9 |
B |
265 |
253 |
139.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5898.8 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 5632.2 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 MP2=FULL/3-21G
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-0.061 |
O2 |
0.000 |
1.432 |
-0.050 |
O3 |
0.000 |
-1.432 |
-0.050 |
H4 |
0.360 |
2.132 |
0.520 |
H5 |
-0.360 |
-2.132 |
0.520 |
Atom - Atom Distances (Å)
|
Be1 |
O2 |
O3 |
H4 |
H5 |
Be1 | | 1.4319 | 1.4319 | 2.2387 | 2.2387 |
O2 | 1.4319 | | 2.8637 | 0.9719 | 3.6267 | O3 | 1.4319 | 2.8637 | | 3.6267 | 0.9719 | H4 | 2.2387 | 0.9719 | 3.6267 | | 4.3236 | H5 | 2.2387 | 3.6267 | 0.9719 | 4.3236 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Be1 |
O2 |
H4 |
136.438 |
|
Be1 |
O3 |
H5 |
136.438 |
O2 |
Be1 |
O3 |
179.086 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S1C2
Energy calculated at MP2=FULL/3-21G
| hartrees |
Energy at 0K | -165.009667 |
Energy at 298.15K | |
HF Energy | -164.744012 |
Nuclear repulsion energy | 49.106369 |
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 MP2=FULL/3-21G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σg |
3946 |
3768 |
0.00 |
|
|
|
2 |
Σg |
841 |
803 |
0.00 |
|
|
|
3 |
Σu |
3943 |
3764 |
406.05 |
|
|
|
4 |
Σu |
1769 |
1689 |
350.62 |
|
|
|
5 |
Πg |
258i |
246i |
0.00 |
|
|
|
5 |
Πg |
258i |
246i |
0.00 |
|
|
|
6 |
Πu |
285 |
272 |
18.85 |
|
|
|
6 |
Πu |
285 |
272 |
18.85 |
|
|
|
7 |
Πu |
328i |
313i |
533.89 |
|
|
|
7 |
Πu |
328i |
313i |
533.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4948.2 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 4724.6 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 MP2=FULL/3-21G
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
0.000 |
O2 |
0.000 |
0.000 |
1.405 |
O3 |
0.000 |
0.000 |
-1.405 |
H4 |
0.000 |
0.000 |
2.366 |
H5 |
0.000 |
0.000 |
-2.366 |
Atom - Atom Distances (Å)
|
Be1 |
O2 |
O3 |
H4 |
H5 |
Be1 | | 1.4054 | 1.4054 | 2.3661 | 2.3661 |
O2 | 1.4054 | | 2.8108 | 0.9607 | 3.7715 | O3 | 1.4054 | 2.8108 | | 3.7715 | 0.9607 | H4 | 2.3661 | 0.9607 | 3.7715 | | 4.7322 | H5 | 2.3661 | 3.7715 | 0.9607 | 4.7322 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Be1 |
O2 |
H4 |
180.000 |
|
Be1 |
O3 |
H5 |
180.000 |
O2 |
Be1 |
O3 |
180.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability